ChemSpider 2D Image | 2,2-Difluorobutane | C4H8F2

2,2-Difluorobutane

  • Molecular FormulaC4H8F2
  • Average mass94.103 Da
  • Monoisotopic mass94.059410 Da
  • ChemSpider ID454209

More details:

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

2,2-Difluorbutan [German] [ACD/IUPAC Name]
2,2-Difluorobutane [ACD/IUPAC Name]
2,2-Difluorobutane [French] [ACD/IUPAC Name]
353-81-1 [RN]
Butane, 2,2-difluoro- [ACD/Index Name]
24937-79-9 [RN]
AC1LAUMS
AGN-PC-0C2TFV
AKOS004904116
Butane, 2,2-difluoro
More...

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      434 (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: 353811; 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: 34.4±8.0 °C at 760 mmHg
Vapour Pressure: 541.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -27.5±6.3 °C
Index of Refraction: 1.319
Molar Refractivity: 20.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 289.66
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.66
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 14.4±3.0 dyne/cm
Molar Volume: 105.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -2.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -124.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  92.84
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-001  atm-m3/mole
   Group Method:   6.00E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  1.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5188
   Biowin2 (Non-Linear Model)     :   0.4873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3687
 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):  2.52E+005 Pa (1.89E+003 mm Hg)
  Log Koa (Koawin est  ): 1.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-011 
       Octanol/air (Koa) model:  5.31E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-010 
       Mackay model           :  9.52E-010 
       Octanol/air (Koa) model:  4.25E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1865 E-12 cm3/molecule-sec
      Half-Life =    57.339 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.157E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.898E+011  years  
  Kb Half-Life at pH 7: 1.898E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.441 (BCF = 27.62)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  6 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       0.99  hours   (59.40 min)
    Half-Life from Model Lake :      92.14  hours   (3.839 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.96  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               98.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.4            1.38e+003    1000       
   Water     43.6            360          1000       
   Soil      0.536           720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 141 hr

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