ChemSpider 2D Image | 1-(3,5-Dichlorophenyl)-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea | C15H10Cl2N2O3

1-(3,5-Dichlorophenyl)-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

  • Molecular FormulaC15H10Cl2N2O3
  • Average mass337.158 Da
  • Monoisotopic mass336.006836 Da
  • ChemSpider ID2100618

More details:

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

1-(3,5-Dichlorophenyl)-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea [ACD/IUPAC Name]
1-(3,5-Dichlorophényl)-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urée [French] [ACD/IUPAC Name]
1-(3,5-Dichlorphenyl)-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)harnstoff [German] [ACD/IUPAC Name]
N-(3,5-dichlorophenyl)-N'-(3-oxo-1,3-dihydroisobenzofuran-5-yl)urea
Urea, N-(3,5-dichlorophenyl)-N'-(1,3-dihydro-3-oxo-5-isobenzofuranyl)- [ACD/Index Name]
1-(3,5-DICHLOROPHENYL)-3-(3-OXO-1H-2-BENZOFURAN-5-YL)UREA

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

ZINC00170326 [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: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±28.7 °C
Index of Refraction: 1.732
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.95
ACD/KOC (pH 5.5): 5824.28
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1277.76
ACD/KOC (pH 7.4): 5823.41
Polar Surface Area: 67 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 210.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-008 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):  9.727
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.926E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3964
   Biowin2 (Non-Linear Model)     :   0.1505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0588
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3765
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  97.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8117 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1595
      Log Koc:  3.203 

 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 = 1.898 (BCF = 79.05)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.466E+009  hours   (3.111E+008 days)
    Half-Life from Model Lake : 8.144E+010  hours   (3.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       7.15e-005       7.59         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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