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ChemSpider 2D Image | 1,3-DIFLUOROPROPANE | C3H6F2

1,3-DIFLUOROPROPANE

  • Molecular FormulaC3H6F2
  • Average mass80.076 Da
  • Monoisotopic mass80.043755 Da
  • ChemSpider ID61356

More details:

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

1,3-Difluoropropane [French] [ACD/IUPAC Name]
1,3-DIFLUOROPROPANE [ACD/IUPAC Name]
1,3-Difluorpropan [German] [ACD/IUPAC Name]
Propane, 1,3-difluoro- [ACD/Index Name]
"1,3-DIFLUOROPROPANE"|"1,3-DIFLUOROPROPANE"
[462-39-5] [RN]
462-39-5 [RN]
MFCD00040969 [MDL number]
R 272fa

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

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L12351
      FLAMMABLE Alfa Aesar L12351
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      481 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 462395; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 47.6±8.0 °C at 760 mmHg
Vapour Pressure: 334.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: -20.5±6.3 °C
Index of Refraction: 1.293
Molar Refractivity: 16.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 86.67
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 86.67
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 13.5±3.0 dyne/cm
Molar Volume: 89.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -2.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -131.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  418  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  41.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  843.5
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1681.4 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.222E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  1.323  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.377
      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)    :   0.6569
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  5.55E+004 Pa (416 mm Hg)
  Log Koa (Koawin est  ): 0.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-011 
       Octanol/air (Koa) model:  5.85E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-009 
       Mackay model           :  4.33E-009 
       Octanol/air (Koa) model:  4.68E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5635 E-12 cm3/molecule-sec
      Half-Life =    18.981 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.14E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.802E-015  L/mol-sec
  Kb Half-Life at pH 8: 3.786E+012  years  
  Kb Half-Life at pH 7: 3.786E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.606 (BCF = 4.036)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.514 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9142  hours   (54.85 min)
    Half-Life from Model Lake :      85.01  hours   (3.542 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.50  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.37  percent
    Total to Air:               99.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.3            456          1000       
   Water     46              360          1000       
   Soil      0.597           720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 134 hr

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