ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-[1-(4-methylphenyl)propyl]urea | C17H19ClN2O

1-(4-Chlorophenyl)-3-[1-(4-methylphenyl)propyl]urea

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID2749190

More details:

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

1-(4-Chlorophenyl)-3-[1-(4-methylphenyl)propyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[1-(4-méthylphényl)propyl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[1-(4-methylphenyl)propyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[1-(4-methylphenyl)propyl]- [ACD/Index Name]
1-(4-Chloro-phenyl)-3-(1-p-tolyl-propyl)-urea
445030-61-5 [RN]
CRAC channel inhibitor 1
MFCD02244142
N-(4-chlorophenyl){[(4-methylphenyl)propyl]amino}carboxamide
N-(4-chlorophenyl)-N'-[1-(4-methylphenyl)propyl]urea

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

AK-968/41018756 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 422.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.6±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4588.53
    ACD/KOC (pH 5.5): 14541.82
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4588.27
    ACD/KOC (pH 7.4): 14541.02
    Polar Surface Area: 41 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 254.0±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.6595
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31354 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 :   5.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4756
   Biowin2 (Non-Linear Model)     :   0.0613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2486  (months      )
   Biowin4 (Primary Survey Model) :   3.1770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0353
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7219
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8159 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+004
      Log Koc:  4.160 

 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 = 3.135 (BCF = 1365)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+007  hours   (8.259E+005 days)
    Half-Life from Model Lake : 2.162E+008  hours   (9.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000404        8.33         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


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