ChemSpider 2D Image | 4-(Trifluoromethyl)phenyl isocyanate | C8H4F3NO

4-(Trifluoromethyl)phenyl isocyanate

  • Molecular FormulaC8H4F3NO
  • Average mass187.119 Da
  • Monoisotopic mass187.024506 Da
  • ChemSpider ID66408

More details:

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

1548-13-6 [RN]
1-Isocyanato-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Isocyanato-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Isocyanato-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
216-284-6 [EINECS]
4-(Trifluoromethyl)phenyl isocyanate
Benzene, 1-isocyanato-4-(trifluoromethyl)- [ACD/Index Name]
α,α,α-Trifluoro-p-tolyl isocyanate
α,α,α-Trifluoro-p-tolyl isocyanate
?,?,?-Trifluoro-p-tolylisocyanate
More...

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

MFCD00002028 [DBID]
250821_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00164849 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 172.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 40.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.20
ACD/KOC (pH 5.5): 1550.78
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 201.20
ACD/KOC (pH 7.4): 1550.78
Polar Surface Area: 29 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 30.3±7.0 dyne/cm
Molar Volume: 148.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.67
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -1.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1380
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  251 Pa (1.88 mm Hg)
  Log Koa (Koawin est  ): 4.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-007 
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  8.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3237 E-12 cm3/molecule-sec
      Half-Life =    33.045 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6815
      Log Koc:  3.833 

 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 = 2.038 (BCF = 109.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00202 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.792  hours
    Half-Life from Model Lake :      134.3  hours   (5.594 days)

 Removal In Wastewater Treatment:
    Total removal:              50.97  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    11.44  percent
    Total to Air:               39.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.57            793          1000       
   Water     12.3            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 689 hr

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