ChemSpider 2D Image | 3-(3-Chlorophenyl)-1-(4-chlorophenyl)-1-hydroxyurea | C13H10Cl2N2O2

3-(3-Chlorophenyl)-1-(4-chlorophenyl)-1-hydroxyurea

  • Molecular FormulaC13H10Cl2N2O2
  • Average mass297.137 Da
  • Monoisotopic mass296.011932 Da
  • ChemSpider ID110852

More details:






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

3-(3-Chlorophenyl)-1-(4-chlorophenyl)-1-hydroxyurea [ACD/IUPAC Name]
3-(3-Chlorophényl)-1-(4-chlorophényl)-1-hydroxyurée [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-1-(4-chlorphenyl)-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
Urea, N'-(3-chlorophenyl)-N-(4-chlorophenyl)-N-hydroxy- [ACD/Index Name]
91719-01-6 [RN]
CPHU
N-(4-chlorophenyl)-N-hydroxy-N'-(3-chlorophenyl)urea

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.12
ACD/KOC (pH 5.5): 2452.61
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 224.01
ACD/KOC (pH 7.4): 1434.08
Polar Surface Area: 53 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 193.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-009 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):  2.084
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2412
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.0884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0938
   Biowin6 (MITI Non-Linear Model):   0.0040
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 12.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6335 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5506
      Log Koc:  3.741 

 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 = 2.714 (BCF = 518.1)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+007  hours   (4.977E+005 days)
    Half-Life from Model Lake : 1.303E+008  hours   (5.429E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0801          7.63         1000       
   Water     9.7             1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  8.14            1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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