ChemSpider 2D Image | 1-(3,5-Dichlorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)benzyl]urea | C18H16Cl2N4O

1-(3,5-Dichlorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)benzyl]urea

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID7977505

More details:

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

1-(3,5-Dichlorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)benzyl]urea [ACD/IUPAC Name]
1-(3,5-Dichlorophényl)-3-[4-(1H-imidazol-5-ylméthyl)benzyl]urée [French] [ACD/IUPAC Name]
1-(3,5-Dichlorphenyl)-3-[4-(1H-imidazol-5-ylmethyl)benzyl]harnstoff [German] [ACD/IUPAC Name]
224585-45-9 [RN]
SCH79687
SCH-79687
Urea, N-(3,5-dichlorophenyl)-N'-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]- [ACD/Index Name]
1-(3,5-Dichloro-phenyl)-3-[4-(1H-imidazol-4-ylmethyl)-benzyl]-urea
1184301-42-5 [RN]
CHEMBL366977
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 25.58
ACD/KOC (pH 5.5): 106.74
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 841.51
ACD/KOC (pH 7.4): 3512.07
Polar Surface Area: 70 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 266.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-013  (Modified Grain method)
    Subcooled liquid VP: 7.6E-011 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):  0.6369
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2587
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8818  (months      )
   Biowin4 (Primary Survey Model) :   2.9071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4293
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9565
 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):  1.01E-008 Pa (7.6E-011 mm Hg)
  Log Koa (Koawin est  ): 17.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  1.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2304 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.813E+004
      Log Koc:  4.258 

 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 = 2.757 (BCF = 571.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.297E+011  hours   (3.874E+010 days)
    Half-Life from Model Lake : 1.014E+013  hours   (4.226E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000112        2.1          1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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