ChemSpider 2D Image | 3-Isocyanato-5-methyl-2-(trifluoromethyl)furan | C7H4F3NO2

3-Isocyanato-5-methyl-2-(trifluoromethyl)furan

  • Molecular FormulaC7H4F3NO2
  • Average mass191.107 Da
  • Monoisotopic mass191.019409 Da
  • ChemSpider ID2060118

More details:






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

3-Isocyanato-5-methyl-2-(trifluormethyl)furan [German] [ACD/IUPAC Name]
3-Isocyanato-5-methyl-2-(trifluoromethyl)furan [ACD/IUPAC Name]
3-Isocyanato-5-méthyl-2-(trifluorométhyl)furane [French] [ACD/IUPAC Name]
5-Methyl-2-(trifluoromethyl)-3-furyl isocyanate
5-Methyl-2-(trifluoromethyl)fur-3-yl isocyanate
Furan, 3-isocyanato-5-methyl-2-(trifluoromethyl)- [ACD/Index Name]
T5OJ BXFFF CNCO E1 [WLN]
[306935-03-5]
306935-03-5 [RN]
'306935-03-5
More...

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

CCRIS 4693 [DBID]
ZINC00158509 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35743]
    • Safety:

      20/21/22 Novochemy [NC-35743]
      20/21/36/37/39 Novochemy [NC-35743]
      GHS07; GHS09 Novochemy [NC-35743]
      H332; H403 Novochemy [NC-35743]
      Harmful SynQuest 10645, 4H49-3-X0
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35743]
      R52/53 Novochemy [NC-35743]
      Warning Novochemy [NC-35743]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 200.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.7±27.3 °C
Index of Refraction: 1.454
Molar Refractivity: 37.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.62
ACD/KOC (pH 5.5): 1486.32
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.62
ACD/KOC (pH 7.4): 1486.32
Polar Surface Area: 43 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 29.4±7.0 dyne/cm
Molar Volume: 138.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.49
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1908
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  536 Pa (4.02 mm Hg)
  Log Koa (Koawin est  ): 4.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-009 
       Octanol/air (Koa) model:  7.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-007 
       Mackay model           :  4.48E-007 
       Octanol/air (Koa) model:  6.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5141 E-12 cm3/molecule-sec
      Half-Life =     0.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.25E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6109
      Log Koc:  3.786 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.774  hours
    Half-Life from Model Lake :      135.3  hours   (5.636 days)

 Removal In Wastewater Treatment:
    Total removal:              52.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     9.56  percent
    Total to Air:               42.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            19           1000       
   Water     12.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 709 hr




                    

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