ChemSpider 2D Image | 1,4-Difluorobutane | C4H8F2

1,4-Difluorobutane

  • Molecular FormulaC4H8F2
  • Average mass94.103 Da
  • Monoisotopic mass94.059410 Da
  • ChemSpider ID9370

More details:






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

1,4-Difluorbutan [German] [ACD/IUPAC Name]
1,4-Difluorobutane [ACD/IUPAC Name]
1,4-Difluorobutane [French] [ACD/IUPAC Name]
Butane, 1,4-difluoro- [ACD/Index Name]
"BUTANE, 1,4-DIFLUORO-"|"1,4-DIFLUOROBUTANE"
[372-90-7]
1,4-Difluorobutane 97%
3-01-00-00273 [Beilstein]
372-90-7 [RN]
375-50-8 [RN]

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

BRN 1731406 [DBID]
MFCD01740905 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 80.0±8.0 °C at 760 mmHg
Vapour Pressure: 96.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: -3.4±6.3 °C
Index of Refraction: 1.320
Molar Refractivity: 20.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.80
ACD/KOC (pH 5.5): 137.24
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.80
ACD/KOC (pH 7.4): 137.24
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 15.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -118.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  765  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  298.3
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  573.79 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]:  3.155E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  1.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.745
      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)    :   0.6646
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  1.02E+005 Pa (765 mm Hg)
  Log Koa (Koawin est  ): 0.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-011 
       Octanol/air (Koa) model:  1.36E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-009 
       Mackay model           :  2.35E-009 
       Octanol/air (Koa) model:  1.09E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6175 E-12 cm3/molecule-sec
      Half-Life =     6.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.784E-017  L/mol-sec
  Kb Half-Life at pH 8: 3.238E+014  years  
  Kb Half-Life at pH 7: 3.238E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.984 (BCF = 9.641)
       log Kow used: 2.19 (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:     0.62  percent
    Total to Air:               98.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.7            159          1000       
   Water     51.4            360          1000       
   Soil      0.743           720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 120 hr




                    

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