ChemSpider 2D Image | (Dichloromethyl)cyclohexane | C7H12Cl2

(Dichloromethyl)cyclohexane

  • Molecular FormulaC7H12Cl2
  • Average mass167.076 Da
  • Monoisotopic mass166.031601 Da
  • ChemSpider ID10611957

More details:

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

(Dichlormethyl)cyclohexan [German] [ACD/IUPAC Name]
(Dichloromethyl)cyclohexane [ACD/IUPAC Name]
(Dichlorométhyl)cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, (dichloromethyl)- [ACD/Index Name]
24099-71-6 [RN]
MFCD20621477

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 85.6±13.2 °C
Index of Refraction: 1.478
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.68
ACD/KOC (pH 5.5): 3529.15
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.68
ACD/KOC (pH 7.4): 3529.15
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 148.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.06
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-002  atm-m3/mole
   Group Method:   3.70E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.292E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -0.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4452
   Biowin2 (Non-Linear Model)     :   0.0444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2777
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0803
 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):  80 Pa (0.6 mm Hg)
  Log Koa (Koawin est  ): 4.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-008 
       Octanol/air (Koa) model:  2.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-006 
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4664 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.231E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.798E+010  years  
  Kb Half-Life at pH 7: 6.798E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.401 (BCF = 252)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.524  hours
    Half-Life from Model Lake :        125  hours   (5.209 days)

 Removal In Wastewater Treatment:
    Total removal:              68.43  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    23.97  percent
    Total to Air:               44.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            30.3         1000       
   Water     10.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  2.75            8.1e+003     0          
     Persistence Time: 749 hr

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