ChemSpider 2D Image | 3-(Difluoromethylene)pentane | C6H10F2

3-(Difluoromethylene)pentane

  • Molecular FormulaC6H10F2
  • Average mass120.140 Da
  • Monoisotopic mass120.075058 Da
  • ChemSpider ID16206370

More details:

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

3-(Difluormethylen)pentan [German] [ACD/IUPAC Name]
3-(Difluoromethylene)pentane [ACD/IUPAC Name]
3-(Difluorométhylène)pentane [French] [ACD/IUPAC Name]
Pentane, 3-(difluoromethylene)- [ACD/Index Name]
3-(Difluoromethylidene)pentane
42565-69-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 77.2±8.0 °C at 760 mmHg
Vapour Pressure: 107.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±3.0 kJ/mol
Flash Point: -4.9±6.3 °C
Index of Refraction: 1.372
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.61
ACD/KOC (pH 5.5): 1131.96
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.61
ACD/KOC (pH 7.4): 1131.96
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 17.5±3.0 dyne/cm
Molar Volume: 131.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  140  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  192.1
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  1.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4891
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  1.83E+004 Pa (137 mm Hg)
  Log Koa (Koawin est  ): 1.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-010 
       Octanol/air (Koa) model:  9.29E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-009 
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  7.43E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0536 E-12 cm3/molecule-sec
      Half-Life =     1.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 9.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.9
      Log Koc:  2.601 

 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 = 1.750 (BCF = 56.25)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.978 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.119  hours
    Half-Life from Model Lake :      104.1  hours   (4.338 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.74  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:               96.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.7            14.2         1000       
   Water     78              360          1000       
   Soil      2.45            720          1000       
   Sediment  1.84            3.24e+003    0          
     Persistence Time: 78.7 hr

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