ChemSpider 2D Image | 2-Allylcyclohexanone | C9H14O

2-Allylcyclohexanone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID71277

More details:

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

2-(2-Propenyl)cyclohexanone
2-(prop-2-en-1-yl)cyclohexan-1-one
202-352-2 [EINECS]
2-Allylcyclohexanon [German] [ACD/IUPAC Name]
2-Allylcyclohexanone [ACD/IUPAC Name]
2-Allylcyclohexanone [French] [ACD/IUPAC Name]
94-66-6 [RN]
Cyclohexanone, 2- (2-propenyl)-
Cyclohexanone, 2-(2-propen-1-yl)- [ACD/Index Name]
Cyclohexanone, 2-(2-propenyl)-
More...

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

405752_ALDRICH [DBID]
AI3-07009 [DBID]
NSC 128921 [DBID]
NSC128921 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 197.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 69.3±13.7 °C
Index of Refraction: 1.458
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.84
ACD/KOC (pH 5.5): 251.39
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 251.39
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 152.1±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.329  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  776.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1637.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-005  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.709E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -2.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.829
      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)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.6684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1910
 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):  40.5 Pa (0.304 mm Hg)
  Log Koa (Koawin est  ): 4.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-008 
       Octanol/air (Koa) model:  1.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-006 
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3793 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.09  hours   (1.67 days)
    Half-Life from Model Lake :      535.9  hours   (22.33 days)

 Removal In Wastewater Treatment:
    Total removal:               3.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           4.7          1000       
   Water     27.6            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 424 hr

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