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

1,1-Difluoropropene

  • Molecular FormulaC3H4F2
  • Average mass78.061 Da
  • Monoisotopic mass78.028107 Da
  • ChemSpider ID454565

More details:

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

1,1-Difluor-1-propen [German] [ACD/IUPAC Name]
1,1-Difluoro-1-propene [ACD/IUPAC Name]
1,1-Difluoro-1-propène [French] [ACD/IUPAC Name]
1,1-Difluoropropene
1-Propene, 1,1-difluoro- [ACD/Index Name]
430-63-7 [RN]
1,1-Difluoroprop-1-ene
MFCD11858610 [MDL number]
Propene, 1,1-difluoro-

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      317 (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: 430637; 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: -32.3±8.0 °C at 760 mmHg
Vapour Pressure: 5225.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.3±3.0 kJ/mol
Flash Point: -62.7±6.3 °C
Index of Refraction: 1.316
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.24
ACD/KOC (pH 5.5): 209.10
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.24
ACD/KOC (pH 7.4): 209.10
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 12.2±3.0 dyne/cm
Molar Volume: 82.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -1.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -140.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5116
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  2.45E+005 Pa (1.84E+003 mm Hg)
  Log Koa (Koawin est  ): 0.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-011 
       Octanol/air (Koa) model:  7.57E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-010 
       Mackay model           :  9.78E-010 
       Octanol/air (Koa) model:  6.05E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9683 E-12 cm3/molecule-sec
      Half-Life =     2.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.1E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.572 (BCF = 3.736)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.354 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.903  hours   (54.18 min)
    Half-Life from Model Lake :      83.93  hours   (3.497 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.28  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.36  percent
    Total to Air:               98.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.1            45.3         1000       
   Water     64.8            360          1000       
   Soil      0.885           720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 94.9 hr

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