ChemSpider 2D Image | 1,4-Dichloro-2,2-dimethylbutane | C6H12Cl2

1,4-Dichloro-2,2-dimethylbutane

  • Molecular FormulaC6H12Cl2
  • Average mass155.066 Da
  • Monoisotopic mass154.031601 Da
  • ChemSpider ID13597668

More details:

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

1,4-Dichlor-2,2-dimethylbutan [German] [ACD/IUPAC Name]
1,4-Dichloro-2,2-dimethylbutane [ACD/IUPAC Name]
1,4-Dichloro-2,2-diméthylbutane [French] [ACD/IUPAC Name]
Butane, 1,4-dichloro-3,3-dimethyl- [ACD/Index Name]
440680-51-3 [RN]
MFCD19234279

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 166.5±0.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±0.0 kJ/mol
    Flash Point: 52.5±0.0 °C
    Index of Refraction: 1.438
    Molar Refractivity: 39.5±0.0 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.40
    ACD/KOC (pH 5.5): 942.85
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.40
    ACD/KOC (pH 7.4): 942.85
    Polar Surface Area: 0 Å2
    Polarizability: 15.7±0.0 10-24cm3
    Surface Tension: 27.0±0.0 dyne/cm
    Molar Volume: 150.4±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.37
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-002  atm-m3/mole
   Group Method:   9.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.600E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  0.188  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2670
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4697
   Biowin6 (MITI Non-Linear Model):   0.1820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3914
 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):  171 Pa (1.28 mm Hg)
  Log Koa (Koawin est  ): 3.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-008 
       Octanol/air (Koa) model:  7.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-007 
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  6.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6212 E-12 cm3/molecule-sec
      Half-Life =     6.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.195E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.545E+011  years  
  Kb Half-Life at pH 7: 3.545E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.055  hours
    Half-Life from Model Lake :      126.8  hours   (5.285 days)

 Removal In Wastewater Treatment:
    Total removal:              39.19  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    15.49  percent
    Total to Air:               23.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.63            158          1000       
   Water     10.7            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 849 hr

    Click to predict properties on the Chemicalize site


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