ChemSpider 2D Image | (3E)-4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-3-buten-2-one | C13H20O

(3E)-4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-3-buten-2-one

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID553580
  • 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

(3E)-4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-[(1S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-[(1S)-2,6,6-Triméthyl-2-cyclohexén-1-yl]-3-butén-2-one [French] [ACD/IUPAC Name]
14398-36-8 [RN]
3-Buten-2-one, 4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- [ACD/Index Name]
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
(3E)-4-[(1S)-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL]BUT-3-EN-2-ONE
(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
(E)-4-[(1S)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

58180_FLUKA [DBID]
AIDS032326 [DBID]
AIDS-032326 [DBID]
BB_NC-0321 [DBID]
C12287 [DBID]
CCRIS 6249 [DBID]
HSDB 8269 [DBID]
I12603_ALDRICH [DBID]
LS-871 [DBID]
NSC 402758 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 257.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.95
ACD/KOC (pH 5.5): 2996.33
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 504.95
ACD/KOC (pH 7.4): 2996.33
Polar Surface Area: 17 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 205.7±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) =  4.29
    Log Kow (Exper. database match) =  3.85
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  3.84
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0272  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  127 @ 12 mm Hg deg C
    VP  (exp database):  5.40E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.16
       log Kow used: 3.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  ETZWEILER,F ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.568 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  ETZWEILER,F ET AL. (1995)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (exp database)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 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):  7.2 Pa (0.054 mm Hg)
  Log Koa (Koawin est  ): 5.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1806 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.0206 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    46.071251 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.618 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.597 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.2
      Log Koc:  2.796 

 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 = 2.257 (BCF = 180.6)
       log Kow used: 3.84 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.901  hours
    Half-Life from Model Lake :      180.6  hours   (7.527 days)

 Removal In Wastewater Treatment:
    Total removal:              28.81  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.30  percent
    Total to Air:                6.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0318          0.459        1000       
   Water     12.2            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 971 hr




                    

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