ChemSpider 2D Image | 1-Phenyl-3-(2-phenylethyl)urea | C15H16N2O

1-Phenyl-3-(2-phenylethyl)urea

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID88048

More details:

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

18006-56-9 [RN]
1-Phenyl-3-(2-phenylethyl)harnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-(2-phenylethyl)urea [ACD/IUPAC Name]
1-Phényl-3-(2-phényléthyl)urée [French] [ACD/IUPAC Name]
MFCD00020636 [MDL number]
N-phenyl-N'-(2-phenylethyl)urea|1-PHENETHYL-3-PHENYLUREA
Urea, N-phenyl-N'-(2-phenylethyl)- [ACD/Index Name]
(Phenylamino)-N-(2-phenylethyl)carboxamide
1-phenethyl-3-phenylurea
3-phenyl-1-(2-phenylethyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS097508 [DBID]
AIDS-097508 [DBID]
CBDivE_004414 [DBID]
NSC 131953 [DBID]
NSC131953 [DBID]
ZINC00047247 [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: 381.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 142.7±23.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.20
    ACD/KOC (pH 5.5): 1197.44
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.19
    ACD/KOC (pH 7.4): 1197.36
    Polar Surface Area: 41 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 208.5±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):  401.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  35.34
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4319 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 :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9440
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2223
 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):  0.00101 Pa (7.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0971 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3620 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3178
      Log Koc:  3.502 

 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 = 1.896 (BCF = 78.69)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+007  hours   (7.978E+005 days)
    Half-Life from Model Lake : 2.089E+008  hours   (8.704E+006 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       0.000398        4.72         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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