ChemSpider 2D Image | 2-Fluoro-5-(hydroxymethyl)benzonitrile | C8H6FNO

2-Fluoro-5-(hydroxymethyl)benzonitrile

  • Molecular FormulaC8H6FNO
  • Average mass151.138 Da
  • Monoisotopic mass151.043335 Da
  • ChemSpider ID2054343

More details:

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

227609-85-0 [RN]
2-Fluor-5-(hydroxymethyl)benzonitril [German] [ACD/IUPAC Name]
2-Fluoro-5-(hydroxymethyl)benzonitrile [ACD/IUPAC Name]
2-Fluoro-5-(hydroxyméthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-fluoro-5-(hydroxymethyl)- [ACD/Index Name]
[227609-85-0] [RN]
2-;FLUORO-;5-;HYDROXYMETHYL-;BENZONITRILE
2-fluoro-5-(hydroxymethyl)benzenecarbonitrile
2-Fluoro-5-(Hydroxymethyl)benzonitrile (en)
2-Fluoro-5-hydroxymethyl-benzonitrile
More...

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

CCRIS 4693 [DBID]
ZINC02243242 [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: 284.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 125.8±23.2 °C
    Index of Refraction: 1.546
    Molar Refractivity: 37.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 77.65
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.07
    ACD/KOC (pH 7.4): 77.65
    Polar Surface Area: 44 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 118.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000298  (Modified Grain method)
    Subcooled liquid VP: 0.000712 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):  8078
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11591 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3313
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4816
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 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):  0.0949 Pa (0.000712 mm Hg)
  Log Koa (Koawin est  ): 7.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.00129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9344 E-12 cm3/molecule-sec
      Half-Life =     2.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.36
      Log Koc:  1.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.604E+005  hours   (2.751E+004 days)
    Half-Life from Model Lake : 7.204E+006  hours   (3.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0144          65.3         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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