ChemSpider 2D Image | 1-[(1S)-4-Methyl-3-cyclohexen-1-yl]ethanone | C9H14O

1-[(1S)-4-Methyl-3-cyclohexen-1-yl]ethanone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID9518993

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(1S)-4-Methyl-3-cyclohexen-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1S)-4-Methyl-3-cyclohexen-1-yl]ethanone [ACD/IUPAC Name]
1-[(1S)-4-Méthyl-3-cyclohexén-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(1S)-4-methyl-3-cyclohexen-1-yl]- [ACD/Index Name]
4-Acetyl-1-methyl-cyclohex-1-ene
57072-59-0 [RN]
6090-09-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.84
ACD/KOC (pH 5.5): 546.32
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.84
ACD/KOC (pH 7.4): 546.32
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 149.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  811
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3578.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-004  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.485E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -2.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.5041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 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):  243 Pa (1.82 mm Hg)
  Log Koa (Koawin est  ): 4.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-007 
       Mackay model           :  9.89E-007 
       Octanol/air (Koa) model:  9.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6111 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       45.9  hours   (1.912 days)
    Half-Life from Model Lake :      599.2  hours   (24.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           0.954        1000       
   Water     28              360          1000       
   Soil      71.8            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 422 hr

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