ChemSpider 2D Image | 2-Chloro-1-(1-methylcyclohexyl)ethanone | C9H15ClO

2-Chloro-1-(1-methylcyclohexyl)ethanone

  • Molecular FormulaC9H15ClO
  • Average mass174.668 Da
  • Monoisotopic mass174.081146 Da
  • ChemSpider ID14019243

More details:

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

2-Chlor-1-(1-methylcyclohexyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(1-methylcyclohexyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(1-méthylcyclohexyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(1-methylcyclohexyl)- [ACD/Index Name]
2-chloro-1-(1-methylcyclohexyl)ethan-1-one
39199-11-6 [RN]
Ethanone, 2-chloro-1-(1-methylcyclohexyl)- (9CI)
ETHANONE,2-CHLORO-1-(1-METHYLCYCLOHEXYL)-
MFCD18375015

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

Density: 1.0±0.0 g/cm3
Boiling Point: 231.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 46.8±0.0 kJ/mol
Flash Point: 123.1±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 46.3±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.32
ACD/KOC (pH 5.5): 1054.03
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.32
ACD/KOC (pH 7.4): 1054.03
Polar Surface Area: 17 Å2
Polarizability: 18.4±0.0 10-24cm3
Surface Tension: 32.9±0.0 dyne/cm
Molar Volume: 167.5±0.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0555  (Modified Grain method)
    Subcooled liquid VP: 0.057 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):  266
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1482.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.795E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -2.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3759
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5274
   Biowin6 (MITI Non-Linear Model):   0.4275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5583
 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):  7.6 Pa (0.057 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-007 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9965 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.3
      Log Koc:  2.135 

 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 = 1.411 (BCF = 25.79)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.73  hours
    Half-Life from Model Lake :        326  hours   (13.58 days)

 Removal In Wastewater Treatment:
    Total removal:               6.12  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.83  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.979           18.3         1000       
   Water     19.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 898 hr

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