ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-(1-phenylethyl)urea | C15H15ClN2O

1-(4-Chlorophenyl)-3-(1-phenylethyl)urea

  • Molecular FormulaC15H15ClN2O
  • Average mass274.745 Da
  • Monoisotopic mass274.087280 Da
  • ChemSpider ID2377990

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

1-(4-Chlorophenyl)-3-(1-phenylethyl)urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-(1-phényléthyl)urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-(1-phenylethyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-(1-phenylethyl)- [ACD/Index Name]
[(4-chlorophenyl)amino]-N-(phenylethyl)carboxamide
1-(4-Chloro-phenyl)-3-(1-phenyl-ethyl)-urea
1-(4-Chlorophenyl)-3-[(1S)-1-phenylethyl]urea [ACD/IUPAC Name]
3-(4-CHLOROPHENYL)-1-(1-PHENYLETHYL)UREA
53669-92-4 [RN]
AC1MK4GV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40225947 [DBID]
BAS 01046984 [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: 393.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.0±27.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 635.49
    ACD/KOC (pH 5.5): 3532.37
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 635.45
    ACD/KOC (pH 7.4): 3532.13
    Polar Surface Area: 41 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 221.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  7.379
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2844 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 :   3.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.329E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5624
   Biowin2 (Non-Linear Model)     :   0.2480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2534
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2021 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4614
      Log Koc:  3.664 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.765E+007  hours   (1.152E+006 days)
    Half-Life from Model Lake : 3.016E+008  hours   (1.257E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000319        9.8          1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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