ChemSpider 2D Image | 1-(4-Chloro-3-nitrophenyl)-3-phenylurea | C13H10ClN3O3

1-(4-Chloro-3-nitrophenyl)-3-phenylurea

  • Molecular FormulaC13H10ClN3O3
  • Average mass291.690 Da
  • Monoisotopic mass291.041077 Da
  • ChemSpider ID593484

More details:

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

1-(4-Chlor-3-nitrophenyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-3-nitrophenyl)-3-phenylurea [ACD/IUPAC Name]
1-(4-Chloro-3-nitrophényl)-3-phénylurée [French] [ACD/IUPAC Name]
N-{4-chloro-3-nitrophenyl}-N'-phenylurea
Urea, N-(4-chloro-3-nitrophenyl)-N'-phenyl- [ACD/Index Name]
1-(4-Chloro-3-nitro-phenyl)-3-phenyl-urea
13142-69-3 [RN]
MFCD02026280
N-(4-chloro-3-nitrophenyl)(phenylamino)carboxamide
N-(4-chloro-3-nitrophenyl)-N'-phenylurea

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

MLS000680552 [DBID]
SMR000268740 [DBID]
ZINC00046417 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 348.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±25.1 °C
    Index of Refraction: 1.720
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 490.54
    ACD/KOC (pH 5.5): 2934.88
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.39
    ACD/KOC (pH 7.4): 2933.95
    Polar Surface Area: 87 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 193.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  5.181
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036419 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 :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2493
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2004  (months      )
   Biowin4 (Primary Survey Model) :   3.1581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2713
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3255
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7462 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2371
      Log Koc:  3.375 

 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 = 2.386 (BCF = 243.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.077E+009  hours   (1.282E+008 days)
    Half-Life from Model Lake : 3.357E+010  hours   (1.399E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       5.61e-006       5.87         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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