ChemSpider 2D Image | 1-[4-Chloro-2-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea | C14H9ClF3N3O3

1-[4-Chloro-2-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea

  • Molecular FormulaC14H9ClF3N3O3
  • Average mass359.688 Da
  • Monoisotopic mass359.028442 Da
  • ChemSpider ID3398419

More details:

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

1-[4-Chlor-2-(trifluormethyl)phenyl]-3-(4-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
1-[4-Chloro-2-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea [ACD/IUPAC Name]
1-[4-Chloro-2-(trifluorométhyl)phényl]-3-(4-nitrophényl)urée [French] [ACD/IUPAC Name]
Urea, N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(4-nitrophenyl)- [ACD/Index Name]

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

ZINC04923436 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 362.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.8±27.9 °C
Index of Refraction: 1.637
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1309.22
ACD/KOC (pH 5.5): 5925.95
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1309.20
ACD/KOC (pH 7.4): 5925.85
Polar Surface Area: 87 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 227.2±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.3076
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083677 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 :   2.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -9.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4297
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4483
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8348 E-12 cm3/molecule-sec
      Half-Life =     1.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.692E+004
      Log Koc:  4.228 

 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 = 3.128 (BCF = 1342)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.938E+008  hours   (1.641E+007 days)
    Half-Life from Model Lake : 4.296E+009  hours   (1.79E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.76e-005       32.8         1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement