ChemSpider 2D Image | 1,1-Difluoropropane | C3H6F2

1,1-Difluoropropane

  • Molecular FormulaC3H6F2
  • Average mass80.076 Da
  • Monoisotopic mass80.043755 Da
  • ChemSpider ID10324887

More details:






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

1,1-Difluoropropane [ACD/IUPAC Name]
1,1-Difluoropropane [French] [ACD/IUPAC Name]
1,1-Difluorpropan [German] [ACD/IUPAC Name]
Propane, 1,1-difluoro- [ACD/Index Name]
1,1-Difluoropropane (FC-272fb)
1,1-Difluoropropane (FC-272fb) 97%
430-61-5 [RN]
MFCD09258968 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 10.9±8.0 °C at 760 mmHg
Vapour Pressure: 1246.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.8±3.0 kJ/mol
Flash Point: -39.9±6.3 °C
Index of Refraction: 1.291
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 93.71
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 93.71
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 12.5±3.0 dyne/cm
Molar Volume: 89.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -19.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -144.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  974.6
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2817.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-001  atm-m3/mole
   Group Method:   2.87E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.217E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  1.323  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5078
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.12E+005 Pa (3.09E+003 mm Hg)
  Log Koa (Koawin est  ): 0.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-012 
       Octanol/air (Koa) model:  4.86E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.63E-010 
       Mackay model           :  5.83E-010 
       Octanol/air (Koa) model:  3.89E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3098 E-12 cm3/molecule-sec
      Half-Life =    34.527 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.23E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.086E-015  L/mol-sec
  Kb Half-Life at pH 8: 7.118E+012  years  
  Kb Half-Life at pH 7: 7.118E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.549 (BCF = 3.543)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9314  hours   (55.88 min)
    Half-Life from Model Lake :       85.2  hours   (3.55 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               91.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.8            829          1000       
   Water     44.2            360          1000       
   Soil      1.91            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 140 hr




                    

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