ChemSpider 2D Image | 1,3-Bis(3-chlorophenyl)urea | C13H10Cl2N2O

1,3-Bis(3-chlorophenyl)urea

  • Molecular FormulaC13H10Cl2N2O
  • Average mass281.137 Da
  • Monoisotopic mass280.017029 Da
  • ChemSpider ID122936

More details:

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

1,3-Bis(3-chlorophenyl)urea [ACD/IUPAC Name]
1,3-Bis(3-chlorophényl)urée [French] [ACD/IUPAC Name]
1,3-Bis(3-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
13208-31-6 [RN]
Urea, N,N'-bis(3-chlorophenyl)- [ACD/Index Name]
1,3-Bis-(3-chloro-phenyl)-urea
1,3-bis(m-Chlorophenyl)urea
Carbanilide, 3,3'-dichloro-
MFCD00158085
N-(3-chlorophenyl)[(3-chlorophenyl)amino]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS166894 [DBID]
AIDS-166894 [DBID]
BAS 01369577 [DBID]
Maybridge1_005195 [DBID]
MLS000120874 [DBID]
NCIOpen2_003364 [DBID]
NSC69625 [DBID]
SMR000118251 [DBID]
ZINC00171293 [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: 315.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 144.7±23.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2585.06
    ACD/KOC (pH 5.5): 9643.66
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2584.88
    ACD/KOC (pH 7.4): 9643.00
    Polar Surface Area: 41 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 193.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  3.652
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10657 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 :   6.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2489
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1647  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0164 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3262
      Log Koc:  3.514 

 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 = 2.578 (BCF = 378.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+007  hours   (6.706E+005 days)
    Half-Life from Model Lake : 1.756E+008  hours   (7.315E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000361        4.28         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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