ChemSpider 2D Image | 2-Cyano-3-fluorophenol | C7H4FNO

2-Cyano-3-fluorophenol

  • Molecular FormulaC7H4FNO
  • Average mass137.111 Da
  • Monoisotopic mass137.027695 Da
  • ChemSpider ID2063359

More details:

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

140675-43-0 [RN]
2-Cyano-3-fluorophenol
2-Fluor-6-hydroxybenzolcarbonitril
2-Fluor-6-hydroxybenzonitril [German] [ACD/IUPAC Name]
2-Fluoro-6-hydroxybenzonitrile [ACD/IUPAC Name]
2-Fluoro-6-hydroxybenzonitrile [French] [ACD/IUPAC Name]
6-Fluorosalicylonitrile
Benzonitrile, 2-fluoro-6-hydroxy- [ACD/Index Name]
QR CF BCN [WLN]
[140675-43-0] [RN]
More...

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

MFCD03428592 [DBID]
CCRIS 4693 [DBID]
ZINC02586041 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L19893
      26-36/37 Alfa Aesar L19893
      6.1 Alfa Aesar L19893
      H302-H312-H332-H315-H319-H335 Alfa Aesar L19893
      HARMFUL / IRRITANT Alfa Aesar L19893
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L19893
      Warning Alfa Aesar L19893

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

Density: 1.3±0.1 g/cm3
Boiling Point: 257.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 109.5±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 33.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 10.61
ACD/KOC (pH 5.5): 178.66
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.20
Polar Surface Area: 44 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 102.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00913  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  5054
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-009  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2951
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 8.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  6.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.00489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5112 E-12 cm3/molecule-sec
      Half-Life =     1.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.3
      Log Koc:  2.429 

 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 = 0.694 (BCF = 4.945)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.452E+004  hours   (1855 days)
    Half-Life from Model Lake : 4.858E+005  hours   (2.024E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.145           34.2         1000       
   Water     27.5            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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