ChemSpider 2D Image | 3-Fluoro-4-methylphenyl isocyanate | C8H6FNO

3-Fluoro-4-methylphenyl isocyanate

  • Molecular FormulaC8H6FNO
  • Average mass151.138 Da
  • Monoisotopic mass151.043335 Da
  • ChemSpider ID2019040

More details:

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

102561-42-2 [RN]
2-Fluor-4-isocyanato-1-methylbenzol [German] [ACD/IUPAC Name]
2-Fluoro-4-isocyanato-1-methylbenzene [ACD/IUPAC Name]
2-Fluoro-4-isocyanato-1-méthylbenzène [French] [ACD/IUPAC Name]
3-Fluoro-4-methylphenyl isocyanate
3-Fluoro-4-methylphenyl isothiocyanate
Benzene, 2-fluoro-4-isocyanato-1-methyl- [ACD/Index Name]
[102561-42-2] [RN]
2-Fluoro-4-(phenylsulfonyl)phenylhydrazine
2-Fluoro-4-isocyanato-1-methyl-benze
More...

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

MFCD00037071 [DBID]
478296_ALDRICH [DBID]
ZINC02384731 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 206.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 75.1±15.0 °C
Index of Refraction: 1.504
Molar Refractivity: 40.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.50
ACD/KOC (pH 5.5): 996.75
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.50
ACD/KOC (pH 7.4): 996.75
Polar Surface Area: 29 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 32.5±7.0 dyne/cm
Molar Volume: 136.7±7.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  105.2
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -1.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0797
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  155 Pa (1.16 mm Hg)
  Log Koa (Koawin est  ): 5.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-008 
       Octanol/air (Koa) model:  4.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-007 
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  3.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0208 E-12 cm3/molecule-sec
      Half-Life =     5.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.872 (BCF = 74.53)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.0003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.654  hours
    Half-Life from Model Lake :      142.9  hours   (5.956 days)

 Removal In Wastewater Treatment:
    Total removal:              20.45  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     9.13  percent
    Total to Air:               11.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.8             127          1000       
   Water     12.5            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.623           8.1e+003     0          
     Persistence Time: 885 hr

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