ChemSpider 2D Image | 1,12-DICHLORODODECANE | C12H24Cl2

1,12-DICHLORODODECANE

  • Molecular FormulaC12H24Cl2
  • Average mass239.225 Da
  • Monoisotopic mass238.125504 Da
  • ChemSpider ID69930

More details:

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

1,12-Dichlordodecan [German] [ACD/IUPAC Name]
1,12-DICHLORODODECANE [ACD/IUPAC Name]
1,12-Dichlorododécane [French] [ACD/IUPAC Name]
3922-28-9 [RN]
Dodecane, 1,12-dichloro- [ACD/Index Name]
"1,12-DICHLORODODECANE"
[3922-28-9] [RN]
223-492-0 [EINECS]
62903-08-6 [RN]
MFCD00039368

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 306.2±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 128.0±23.0 °C
    Index of Refraction: 1.453
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24648.71
    ACD/KOC (pH 5.5): 48443.07
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24648.71
    ACD/KOC (pH 7.4): 48443.07
    Polar Surface Area: 0 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 249.4±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04732
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-001  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  0.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4109
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.3764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1186
 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):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 5.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0046 E-12 cm3/molecule-sec
      Half-Life =     0.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.044E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.104E+011  years  
  Kb Half-Life at pH 7: 2.104E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.992 (BCF = 981.3)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.726  hours
    Half-Life from Model Lake :      148.5  hours   (6.188 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.23  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           19.7         1000       
   Water     2.28            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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