ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-(3-phenylpropyl)urea | C16H17ClN2O

1-(3-Chlorophenyl)-3-(3-phenylpropyl)urea

  • Molecular FormulaC16H17ClN2O
  • Average mass288.772 Da
  • Monoisotopic mass288.102936 Da
  • ChemSpider ID1394738

More details:

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

1-(3-Chlorophenyl)-3-(3-phenylpropyl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(3-phénylpropyl)urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-(3-phenylpropyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-(3-phenylpropyl)- [ACD/Index Name]
[(3-chlorophenyl)amino]-N-(3-phenylpropyl)carboxamide
1-(3-Chloro-phenyl)-3-(3-phenyl-propyl)-urea
544463-20-9 [RN]
MFCD03380169
N-(3-chlorophenyl)-N'-(3-phenylpropyl)urea

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

AK-968/41925921 [DBID]
MLS000578539 [DBID]
SMR000197726 [DBID]
ZINC02115172 [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: 417.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.2±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1697.05
    ACD/KOC (pH 5.5): 7135.32
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1697.03
    ACD/KOC (pH 7.4): 7135.21
    Polar Surface Area: 41 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 237.0±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  2.02
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59815 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 :   4.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.750E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -8.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.3249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2767
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  4.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1253 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9494
      Log Koc:  3.977 

 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 = 2.770 (BCF = 589.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+007  hours   (8.896E+005 days)
    Half-Life from Model Lake : 2.329E+008  hours   (9.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000562        5.95         1000       
   Water     9.99            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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