ChemSpider 2D Image | 1,4-DICHLOROCYCLOHEXANE | C6H10Cl2

1,4-DICHLOROCYCLOHEXANE

  • Molecular FormulaC6H10Cl2
  • Average mass153.050 Da
  • Monoisotopic mass152.015961 Da
  • ChemSpider ID452970

More details:






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

1,4-Dichlorcyclohexan [German] [ACD/IUPAC Name]
1,4-Dichlorocyclohexane [French] [ACD/IUPAC Name]
1,4-DICHLOROCYCLOHEXANE [ACD/IUPAC Name]
Cyclohexane, 1,4-dichloro- [ACD/Index Name]
(Z)-1,4-Dichlorocyclohexane
1,4-Dichlorocyclohexane, (E)-
1,4-Dichlorocyclohexane,c&t
16749-11-4 [RN]
16890-91-8 [RN]
19293-58-4 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 204.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 80.4±13.9 °C
Index of Refraction: 1.473
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.50
ACD/KOC (pH 5.5): 990.14
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.50
ACD/KOC (pH 7.4): 990.14
Polar Surface Area: 0 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 133.4±5.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.2
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-002  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -0.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3628
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4056
 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):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8849 E-12 cm3/molecule-sec
      Half-Life =     2.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.924E-016  L/mol-sec
  Kb Half-Life at pH 8: 7.511E+013  years  
  Kb Half-Life at pH 7: 7.511E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.453  hours
    Half-Life from Model Lake :        185  hours   (7.71 days)

 Removal In Wastewater Treatment:
    Total removal:              18.48  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.43  percent
    Total to Air:                4.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            66.1         1000       
   Water     13.6            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 986 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form