ChemSpider 2D Image | 2,3-Difluorobutane | C4H8F2

2,3-Difluorobutane

  • Molecular FormulaC4H8F2
  • Average mass94.103 Da
  • Monoisotopic mass94.059410 Da
  • ChemSpider ID10606186

More details:

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

2,3-Difluorbutan [German] [ACD/IUPAC Name]
2,3-Difluorobutane [ACD/IUPAC Name]
2,3-Difluorobutane [French] [ACD/IUPAC Name]
Butane, 2,3-difluoro- [ACD/Index Name]
2,3-DIFLUORO-BUTANE
666-21-7 [RN]
MFCD03792770

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

Density: 0.9±0.1 g/cm3
Boiling Point: 48.7±8.0 °C at 760 mmHg
Vapour Pressure: 321.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.0±3.0 kJ/mol
Flash Point: -20.0±6.3 °C
Index of Refraction: 1.316
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 120.39
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.66
ACD/KOC (pH 7.4): 120.39
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 13.9±3.0 dyne/cm
Molar Volume: 106.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -8.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -142.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  398.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1611.6 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  1.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3E+005 Pa (2.25E+003 mm Hg)
  Log Koa (Koawin est  ): 0.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-011 
       Octanol/air (Koa) model:  9.66E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-010 
       Mackay model           :  8E-010 
       Octanol/air (Koa) model:  7.73E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1337 E-12 cm3/molecule-sec
      Half-Life =    79.993 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.901E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.780E+009  years  
  Kb Half-Life at pH 7: 2.780E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.871 (BCF = 7.429)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.682 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9908  hours   (59.45 min)
    Half-Life from Model Lake :      92.15  hours   (3.84 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.51  percent
    Total to Air:               99.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.8            1.92e+003    1000       
   Water     43.4            360          1000       
   Soil      0.59            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 142 hr

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