ChemSpider 2D Image | 1,3-Difluoro-5-isocyanobenzene | C7H3F2N

1,3-Difluoro-5-isocyanobenzene

  • Molecular FormulaC7H3F2N
  • Average mass139.102 Da
  • Monoisotopic mass139.023361 Da
  • ChemSpider ID19505372

More details:

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

1,3-Difluor-5-isocyanobenzol [German] [ACD/IUPAC Name]
1,3-Difluoro-5-isocyanobenzene [ACD/IUPAC Name]
1,3-Difluoro-5-isocyanobenzène [French] [ACD/IUPAC Name]
Benzene, 1,3-difluoro-5-isocyano- [ACD/Index Name]
1603834-13-4 [RN]
3,3-Difluoro-phenylisocyanide
MFCD08059046

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  626.5
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1124.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -0.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9387
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0779  (months      )
   Biowin4 (Primary Survey Model) :   3.6740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3577
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  6.35E+003 Pa (47.6 mm Hg)
  Log Koa (Koawin est  ): 3.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-010 
       Octanol/air (Koa) model:  6.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-008 
       Mackay model           :  3.78E-008 
       Octanol/air (Koa) model:  5.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3150 E-12 cm3/molecule-sec
      Half-Life =     2.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 1.220 (BCF = 16.6)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.45  hours
    Half-Life from Model Lake :      114.7  hours   (4.78 days)

 Removal In Wastewater Treatment:
    Total removal:              53.76  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:               51.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.1            48.3         1000       
   Water     41.9            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  0.353           1.3e+004     0          
     Persistence Time: 215 hr

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