ChemSpider 2D Image | 1,3-Dichloro-2,2-difluoropropane | C3H4Cl2F2

1,3-Dichloro-2,2-difluoropropane

  • Molecular FormulaC3H4Cl2F2
  • Average mass148.967 Da
  • Monoisotopic mass147.965805 Da
  • ChemSpider ID9030922

More details:

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

1,3-Dichlor-2,2-difluorpropan [German] [ACD/IUPAC Name]
1,3-Dichloro-2,2-difluoropropane [ACD/IUPAC Name]
1,3-Dichloro-2,2-difluoropropane [French] [ACD/IUPAC Name]
Propane, 1,3-dichloro-2,2-difluoro- [ACD/Index Name]
1112-36-3 [RN]
MFCD19232032
Propane,1,3-dichloro-2,2-difluoro-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 102.1±8.0 °C at 760 mmHg
Vapour Pressure: 39.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 12.0±11.9 °C
Index of Refraction: 1.381
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.19
ACD/KOC (pH 5.5): 288.47
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.19
ACD/KOC (pH 7.4): 288.47
Polar Surface Area: 0 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 111.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.67
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-002  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  0.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2699
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4723
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5245
 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):  3.13E+003 Pa (23.5 mm Hg)
  Log Koa (Koawin est  ): 2.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-010 
       Octanol/air (Koa) model:  5.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-008 
       Mackay model           :  7.66E-008 
       Octanol/air (Koa) model:  4.75E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0128 E-12 cm3/molecule-sec
      Half-Life =   837.120 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.634E-009  L/mol-sec
  Kb Half-Life at pH 8: 4.740E+006  years  
  Kb Half-Life at pH 7: 4.740E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.454 (BCF = 28.46)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.614  hours
    Half-Life from Model Lake :      119.9  hours   (4.998 days)

 Removal In Wastewater Treatment:
    Total removal:              45.78  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:               42.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.8            2.01e+004    1000       
   Water     23.5            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.347           8.1e+003     0          
     Persistence Time: 368 hr

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