ChemSpider 2D Image | MFCD00028272 | C14H8Cl3F3N2O

MFCD00028272

  • Molecular FormulaC14H8Cl3F3N2O
  • Average mass383.580 Da
  • Monoisotopic mass381.965424 Da
  • ChemSpider ID3298364

More details:

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

1-(2,4,5-TRICHLOROPHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA
1-(2,4,5-Trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-(2,4,5-Trichlorophényl)-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
1-(2,4,5-Trichlorphenyl)-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
MFCD00028272
Urea, N-(2,4,5-trichlorophenyl)-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-(2,4,5-trichlorophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 342.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.1±27.9 °C
Index of Refraction: 1.627
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21605.19
ACD/KOC (pH 5.5): 44081.96
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21586.26
ACD/KOC (pH 7.4): 44043.35
Polar Surface Area: 41 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 239.2±3.0 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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.75E-007 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):  0.03792
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5027
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5239  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3091
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9433
 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):  0.00013 Pa (9.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0135 E-12 cm3/molecule-sec
      Half-Life =     1.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.929E+004
      Log Koc:  4.594 

 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 = 3.816 (BCF = 6545)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.918E+006  hours   (1.216E+005 days)
    Half-Life from Model Lake : 3.183E+007  hours   (1.326E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000898        28.5         1000       
   Water     1.38            4.32e+003    1000       
   Soil      62.9            8.64e+003    1000       
   Sediment  35.7            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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