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

2,3-Dichloro-1,1-difluoropropane

  • Molecular FormulaC3H4Cl2F2
  • Average mass148.967 Da
  • Monoisotopic mass147.965805 Da
  • ChemSpider ID10409327

More details:

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

2,3-Dichlor-1,1-difluorpropan [German] [ACD/IUPAC Name]
2,3-Dichloro-1,1-difluoropropane [ACD/IUPAC Name]
2,3-Dichloro-1,1-difluoropropane [French] [ACD/IUPAC Name]
Propane, 2,3-dichloro-1,1-difluoro- [ACD/Index Name]
82578-00-5 [RN]
MFCD19232746

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

Density: 1.3±0.0 g/cm3
Boiling Point: 105.7±0.0 °C at 760 mmHg
Vapour Pressure: 34.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 33.0±0.0 kJ/mol
Flash Point: 14.0±0.0 °C
Index of Refraction: 1.377
Molar Refractivity: 25.9±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.03
ACD/KOC (pH 5.5): 206.54
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 206.54
Polar Surface Area: 0 Å2
Polarizability: 10.3±0.0 10-24cm3
Surface Tension: 21.5±0.0 dyne/cm
Molar Volume: 112.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  243.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  866.66 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:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  0.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4538
   Biowin2 (Non-Linear Model)     :   0.0567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2540
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5011
 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):  6.92E+003 Pa (51.9 mm Hg)
  Log Koa (Koawin est  ): 1.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-010 
       Octanol/air (Koa) model:  1.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-008 
       Mackay model           :  3.47E-008 
       Octanol/air (Koa) model:  8.65E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1684 E-12 cm3/molecule-sec
      Half-Life =    63.499 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.413E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.509  days   
  Kb Half-Life at pH 7:     125.090  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.884 (BCF = 7.655)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      48.57  hours   (2.024 days)
    Half-Life from Model Lake :      632.2  hours   (26.34 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       4.58            1.52e+003    1000       
   Water     28.9            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 803 hr

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