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Search term: 190774-52-8 (Found by approved synonym)
ChemSpider 2D Image | 2-Fluoro-3-(trifluoromethyl)phenyl isocyanate | C8H3F4NO

2-Fluoro-3-(trifluoromethyl)phenyl isocyanate

  • Molecular FormulaC8H3F4NO
  • Average mass205.109 Da
  • Monoisotopic mass205.015076 Da
  • ChemSpider ID2015178

More details:

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

190774-52-8 [RN]
2-Fluor-1-isocyanato-3-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2-Fluoro-1-isocyanato-3-(trifluoromethyl)benzene [ACD/IUPAC Name]
2-Fluoro-1-isocyanato-3-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
2-Fluoro-3-(trifluoromethyl)phenyl isocyanate
Benzene, 2-fluoro-1-isocyanato-3-(trifluoromethyl)- [ACD/Index Name]
MFCD00673068 [MDL number]
2-Fluoro-3-(trifluoromethyl)phenylisocyanate
2-Fluoro-3-(trifuoromethyl)phenyl isocyanate
Benzene, 2-fluoro-1-isocyanato-3-(trifluoromethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

472182_ALDRICH [DBID]
ZINC00152311 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 179.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 68.1±17.0 °C
    Index of Refraction: 1.450
    Molar Refractivity: 40.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 366.74
    ACD/KOC (pH 5.5): 2383.27
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.74
    ACD/KOC (pH 7.4): 2383.27
    Polar Surface Area: 29 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 28.1±7.0 dyne/cm
    Molar Volume: 151.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.52
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6805
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8260  (months      )
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  317 Pa (2.38 mm Hg)
  Log Koa (Koawin est  ): 4.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-009 
       Octanol/air (Koa) model:  1.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-007 
       Mackay model           :  7.56E-007 
       Octanol/air (Koa) model:  1.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5385 E-12 cm3/molecule-sec
      Half-Life =    19.861 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+004
      Log Koc:  4.061 

 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 = 2.192 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      139.9  hours   (5.829 days)

 Removal In Wastewater Treatment:
    Total removal:              56.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    16.10  percent
    Total to Air:               40.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.04            477          1000       
   Water     9.34            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 970 hr

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