ChemSpider 2D Image | ZR CF FCN | C7H5FN2

ZR CF FCN

  • Molecular FormulaC7H5FN2
  • Average mass136.126 Da
  • Monoisotopic mass136.043671 Da
  • ChemSpider ID8117770

More details:

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

2-Amino-4-fluorbenzonitril [German] [ACD/IUPAC Name]
2-Amino-4-fluorobenzonitrile [ACD/IUPAC Name]
2-Amino-4-fluorobenzonitrile [French] [ACD/IUPAC Name]
4-Fluoroanthranilonitrile
80517-22-2 [RN]
Benzonitrile, 2-amino-4-fluoro- [ACD/Index Name]
ZR CF FCN
[80517-22-2] [RN]
2-amino-4-fluorobenzenecarbonitrile
2-Amino-4-fluoro-benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 284.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.0±23.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 35.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 130.43
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.43
    Polar Surface Area: 50 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 108.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0197 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3167
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7046.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-008  atm-m3/mole
   Group Method:   5.11E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.769E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0540
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2632
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  2.63 Pa (0.0197 mm Hg)
  Log Koa (Koawin est  ): 7.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  6.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-005 
       Mackay model           :  9.14E-005 
       Octanol/air (Koa) model:  0.000523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8089 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 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 = 0.358 (BCF = 2.279)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.337E+004  hours   (557.1 days)
    Half-Life from Model Lake : 1.459E+005  hours   (6081 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           10.8         1000       
   Water     39.2            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 849 hr

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