ChemSpider 2D Image | 1-(4-Methylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]urea | C15H21N3O2

1-(4-Methylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]urea

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID1674578

More details:

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

1-(4-Methylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]harnstoff [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]urea [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]urée [French] [ACD/IUPAC Name]
Urea, N-(4-methylphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
1-(4-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
1-[3-(2-Oxo-pyrrolidin-1-yl)-propyl]-3-p-tolyl-urea
774545-75-4 [RN]
MFCD06110201
N-(4-methylphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

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

MLS000538894 [DBID]
SMR000144731 [DBID]
ZINC02886080 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.40
    ACD/KOC (pH 5.5): 186.06
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.40
    ACD/KOC (pH 7.4): 186.06
    Polar Surface Area: 61 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 232.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-007 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):  531.7
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  743.25 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 :   3.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8813
   Biowin2 (Non-Linear Model)     :   0.9143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.1478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7674
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 15.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  940 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6953 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  741.9
      Log Koc:  2.870 

 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 = 0.658 (BCF = 4.546)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+012  hours   (1.1E+011 days)
    Half-Life from Model Lake :  2.88E+013  hours   (1.2E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.68e-008       3            1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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