ChemSpider 2D Image | 3-Fluorobenzonitrile | C7H4FN

3-Fluorobenzonitrile

  • Molecular FormulaC7H4FN
  • Average mass121.112 Da
  • Monoisotopic mass121.032776 Da
  • ChemSpider ID61197

More details:

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

1858941 [Beilstein]
206-963-5 [EINECS]
3-Fluorbenzonitril [German] [ACD/IUPAC Name]
3-Fluorobenzonitrile [ACD/IUPAC Name]
3-Fluorobenzonitrile [French] [ACD/IUPAC Name]
403-54-3 [RN]
Benzonitrile, 3-fluoro- [ACD/Index Name]
Benzonitrile, m-fluoro- [ACD/Index Name]
m-Cyanofluorobenzene
m-Fluorobenzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00001797 [DBID] [MDL number]
235822_ALDRICH [DBID]
CCRIS 4421 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001525 [DBID]
NSC 88310 [DBID]
NSC88310 [DBID]
ZINC00407069 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 179.1±13.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 67.8±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 151.56
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.81
ACD/KOC (pH 7.4): 151.56
Polar Surface Area: 24 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 104.9±5.0 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) =  1.74
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.855  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16 deg C
    BP  (exp database):  182.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3000
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  532.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-005  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -2.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  104 Pa (0.777 mm Hg)
  Log Koa (Koawin est  ): 4.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  2.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3197 E-12 cm3/molecule-sec
      Half-Life =    33.455 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.278  hours
    Half-Life from Model Lake :      160.8  hours   (6.698 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14              803          1000       
   Water     39.9            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 416 hr

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