ChemSpider 2D Image | chlorocarbonylcyclohexane | C7H11ClO

chlorocarbonylcyclohexane

  • Molecular FormulaC7H11ClO
  • Average mass146.615 Da
  • Monoisotopic mass146.049850 Da
  • ChemSpider ID68442

More details:

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

220-322-7 [EINECS]
2719-27-9 [RN]
chlorocarbonylcyclohexane
Chlorure de cyclohexanecarbonyle [French] [ACD/IUPAC Name]
Cyclohexancarbonylchlorid [German] [ACD/IUPAC Name]
Cyclohexanecarbonyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexanecarbonyl chloride (8CI 9CI)
Cyclohexylcarbonyl chloride
Hexahydrobenzoyl chloride
[2719-27-9] [RN]
More...

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

MFCD00001456 [DBID]
156965_ALDRICH [DBID]
NSC 85181 [DBID]
NSC85181 [DBID]
ZINC01752310 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 81.3±8.3 °C
Index of Refraction: 1.472
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.22
ACD/KOC (pH 5.5): 524.23
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.22
ACD/KOC (pH 7.4): 524.23
Polar Surface Area: 17 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 132.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  180 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2290
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10050 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.7164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  161 Pa (1.21 mm Hg)
  Log Koa (Koawin est  ): 3.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  3.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-007 
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  2.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3966 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.684 (BCF = 4.831)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.822  hours
    Half-Life from Model Lake :      121.4  hours   (5.058 days)

 Removal In Wastewater Treatment:
    Total removal:              34.62  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.47  percent
    Total to Air:               33.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            19.2         1000       
   Water     50.9            360          1000       
   Soil      37.1            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 137 hr

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