ChemSpider 2D Image | trans-Anethole | C10H12O

trans-Anethole

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID553166
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

trans-Anethole
(E)-1-(4-Methoxyphenyl)propene
(E)-1-Methoxy-4-(1-propenyl)benzene
(E)-1-methoxy-4-(prop-1-en-1-yl)benzene
(E)-Anethol
104-46-1 [RN]
1-Methoxy-4-(1E)-1-propen-1-yl-Benzene
1-methoxy-4-(1-propen-1-yl)-benzene
1-Methoxy-4-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2086 [DBID]
Caswell No. 051B [DBID]
FEMA Number 2086 [DBID]
HSDB 1427 [DBID]
10368_FLUKA [DBID]
10370_FLUKA [DBID]
10372_FLUKA [DBID]
104-46-1; 4180-23-8 [DBID]
117870_ALDRICH [DBID]
AI3-00380 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 237.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.545
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 130.06
ACD/KOC (pH 5.5): 1134.78
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 130.06
ACD/KOC (pH 7.4): 1134.78
Polar Surface Area: 9 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 154.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0634  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  21.35 deg C
    BP  (exp database):  234 deg C
    VP  (exp database):  7.05E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  98.68
       log Kow used: 3.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  111 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.519 mg/L
    Wat Sol (Exper. database match) =  111.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-004  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -1.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5125
   Biowin6 (MITI Non-Linear Model):   0.5365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3262
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.4 Pa (0.0705 mm Hg)
  Log Koa (Koawin est  ): 5.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  5.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  4.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5828 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.1828 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.8
      Log Koc:  2.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.909 (BCF = 81.11)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.562  hours
    Half-Life from Model Lake :      119.1  hours   (4.963 days)

 Removal In Wastewater Treatment:
    Total removal:              51.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     8.25  percent
    Total to Air:               43.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           1.82         1000       
   Water     20.5            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.729           3.24e+003    0          
     Persistence Time: 316 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0634  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  21.35 deg C
    BP  (exp database):  234 deg C
    VP  (exp database):  7.05E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  98.68
       log Kow used: 3.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  111 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.519 mg/L
    Wat Sol (Exper. database match) =  111.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-004  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -1.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5125
   Biowin6 (MITI Non-Linear Model):   0.5365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3262
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.4 Pa (0.0705 mm Hg)
  Log Koa (Koawin est  ): 5.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  5.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  4.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5828 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.1828 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.8
      Log Koc:  2.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.909 (BCF = 81.11)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.562  hours
    Half-Life from Model Lake :      119.1  hours   (4.963 days)

 Removal In Wastewater Treatment:
    Total removal:              51.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     8.25  percent
    Total to Air:               43.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           1.82         1000       
   Water     20.5            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.729           3.24e+003    0          
     Persistence Time: 316 hr




                    

Click to predict properties on the Chemicalize site






Advertisement