ChemSpider 2D Image | Methyl 2-{(E)-[(3S)-7-hydroxy-3,7-dimethyloctylidene]amino}benzoate | C18H27NO3

Methyl 2-{(E)-[(3S)-7-hydroxy-3,7-dimethyloctylidene]amino}benzoate

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID17230257

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

114502-66-8 [RN]
2-{(E)-[(3S)-7-Hydroxy-3,7-diméthyloctylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1E,3S)-7-hydroxy-3,7-dimethyloctylidene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{(E)-[(3S)-7-hydroxy-3,7-dimethyloctylidene]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{(E)-[(3S)-7-hydroxy-3,7-dimethyloctyliden]amino}benzoat [German] [ACD/IUPAC Name]
AURANTIOL, (S)-

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

AB679B36WN [DBID]
UNII:AB679B36WN [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 223.3±28.7 °C
Index of Refraction: 1.501
Molar Refractivity: 88.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 905.36
ACD/KOC (pH 5.5): 4492.61
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 946.78
ACD/KOC (pH 7.4): 4698.14
Polar Surface Area: 59 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 34.3±7.0 dyne/cm
Molar Volume: 301.5±7.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.603
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5924
   Biowin2 (Non-Linear Model)     :   0.7365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2540
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 10.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9575 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1944
      Log Koc:  3.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.456 (BCF = 286.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+005  hours   (1.159E+004 days)
    Half-Life from Model Lake : 3.033E+006  hours   (1.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0596          16.1         1000       
   Water     11.4            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.41            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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