ChemSpider 2D Image | 1,1-Difluorobutene | C4H6F2

1,1-Difluorobutene

  • Molecular FormulaC4H6F2
  • Average mass92.087 Da
  • Monoisotopic mass92.043755 Da
  • ChemSpider ID2062469

More details:

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

1,1-Difluor-1-buten [German] [ACD/IUPAC Name]
1,1-Difluoro-1-butene [ACD/IUPAC Name]
1,1-Difluoro-1-butène [French] [ACD/IUPAC Name]
1,1-difluorobut-1-ene
1,1-Difluorobutene
1-Butene, 1,1-difluoro- [ACD/Index Name]
407-09-0 [RN]
"1,1-DIFLUOROBUT-1-ENE"
[407-09-0] [RN]
98%

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

MFCD04038010 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 8.1±8.0 °C at 760 mmHg
Vapour Pressure: 1371.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±3.0 kJ/mol
Flash Point: -41.4±6.3 °C
Index of Refraction: 1.342
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: 2.30
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.82
ACD/KOC (pH 5.5): 346.79
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.82
ACD/KOC (pH 7.4): 346.79
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 14.7±3.0 dyne/cm
Molar Volume: 98.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  25.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -127.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  740  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1816
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3266.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  1.284  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5289
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 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):  9.87E+004 Pa (740 mm Hg)
  Log Koa (Koawin est  ): 0.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-011 
       Octanol/air (Koa) model:  1.76E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-009 
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  1.41E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9336 E-12 cm3/molecule-sec
      Half-Life =     2.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.016 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): 1.77E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 0.951 (BCF = 8.924)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.47 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9804  hours   (58.83 min)
    Half-Life from Model Lake :      91.16  hours   (3.798 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.45  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               98.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.9            38.7         1000       
   Water     66.8            360          1000       
   Soil      1.04            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 92 hr

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