ChemSpider 2D Image | 1,1-Difluorocyclopropane | C3H4F2

1,1-Difluorocyclopropane

  • Molecular FormulaC3H4F2
  • Average mass78.061 Da
  • Monoisotopic mass78.028107 Da
  • ChemSpider ID10326663

More details:

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

1,1-Difluorcyclopropan [German] [ACD/IUPAC Name]
1,1-Difluorocyclopropane [ACD/IUPAC Name]
1,1-Difluorocyclopropane [French] [ACD/IUPAC Name]
558-29-2 [RN]
Cyclopropane, 1,1-difluoro- [ACD/Index Name]
difluorocyclopropane
MFCD22053359

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

Density: 1.1±0.1 g/cm3
Boiling Point: -11.8±13.0 °C at 760 mmHg
Vapour Pressure: 2691.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.9±3.0 kJ/mol
Flash Point: -51.9±7.7 °C
Index of Refraction: 1.328
Molar Refractivity: 14.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 99.69
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 99.69
Polar Surface Area: 0 Å2
Polarizability: 5.6±0.5 10-24cm3
Surface Tension: 14.2±5.0 dyne/cm
Molar Volume: 69.6±5.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -12.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -113.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1308
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1295.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-001  atm-m3/mole
   Group Method:   4.88E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  0.968  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5265
   Biowin2 (Non-Linear Model)     :   0.5441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6217
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  3.4E+005 Pa (2.55E+003 mm Hg)
  Log Koa (Koawin est  ): 0.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-012 
       Octanol/air (Koa) model:  7.98E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-010 
       Mackay model           :  7.06E-010 
       Octanol/air (Koa) model:  6.38E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0008 E-12 cm3/molecule-sec
      Half-Life = 12931.128 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.68
      Log Koc:  1.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-020  L/mol-sec
  Kb Half-Life at pH 8: 2.067E+018  years  
  Kb Half-Life at pH 7: 2.067E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.438 (BCF = 2.739)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9026  hours   (54.16 min)
    Half-Life from Model Lake :      83.93  hours   (3.497 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.47  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.33  percent
    Total to Air:               99.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.8            3.1e+005     1000       
   Water     42.6            360          1000       
   Soil      0.534           720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 144 hr

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