ChemSpider 2D Image | 5-Fluoro-2-methoxybenzonitrile | C8H6FNO

5-Fluoro-2-methoxybenzonitrile

  • Molecular FormulaC8H6FNO
  • Average mass151.138 Da
  • Monoisotopic mass151.043335 Da
  • ChemSpider ID2062891

More details:

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

189628-38-4 [RN]
5-Fluor-2-methoxybenzonitril [German] [ACD/IUPAC Name]
5-Fluoro-2-methoxybenzonitrile [ACD/IUPAC Name]
5-Fluoro-2-méthoxybenzonitrile [French] [ACD/IUPAC Name]
5-Fluoro-o-anisonitrile
606-184-4 [EINECS]
7580385 [Beilstein]
Benzonitrile, 5-fluoro-2-methoxy- [ACD/Index Name]
MFCD02683503 [MDL number]
NCR CF FO1 [WLN]
More...

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

527734_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00403448 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar B25505
      6.1 Alfa Aesar B25505
      9-26-36/37 Alfa Aesar B25505
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B25505
      H302-H312-H332-H315-H319-H335 Alfa Aesar B25505
      HARMFUL / IRRITANT Alfa Aesar B25505
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25505
      Warning Alfa Aesar B25505

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

Density: 1.2±0.1 g/cm3
Boiling Point: 258.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.0±21.8 °C
Index of Refraction: 1.505
Molar Refractivity: 37.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.15
ACD/KOC (pH 5.5): 182.86
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 182.86
Polar Surface Area: 33 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 127.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0751  (Modified Grain method)
    Subcooled liquid VP: 0.0873 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):  1134
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-006  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  11.6 Pa (0.0873 mm Hg)
  Log Koa (Koawin est  ): 5.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.31E-006 
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  8.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1112 E-12 cm3/molecule-sec
      Half-Life =     5.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.5
      Log Koc:  2.063 

 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 = 0.702 (BCF = 5.04)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.311  hours
    Half-Life from Model Lake :      193.8  hours   (8.073 days)

 Removal In Wastewater Treatment:
    Total removal:               6.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                4.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.46            122          1000       
   Water     33.7            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 502 hr

Click to predict properties on the Chemicalize site


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