ChemSpider 2D Image | 1-[2-(2-Oxo-1-pyrrolidinyl)ethyl]-3-phenylurea | C13H17N3O2

1-[2-(2-Oxo-1-pyrrolidinyl)ethyl]-3-phenylurea

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID647958

More details:






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

1-[2-(2-Oxo-1-pyrrolidinyl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[2-(2-Oxo-1-pyrrolidinyl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[2-(2-Oxo-1-pyrrolidinyl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
1-[2-(2-Oxopyrrolidin-1-yl)ethyl]-3-phenylurea
Urea, N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-N'-phenyl- [ACD/Index Name]
3-[2-(2-OXOPYRROLIDIN-1-YL)ETHYL]-1-PHENYLUREA
95356-60-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD01877200
N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-N'-phenylurea

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

BIM-0003938.P001 [DBID]
CBMicro_003888 [DBID]
EU-0077170 [DBID]
MLS000061316 [DBID]
SMR000070572 [DBID]
ZINC00179057 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.1±26.5 °C
Index of Refraction: 1.605
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 95.91
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 95.89
Polar Surface Area: 61 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 200.1±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  5888
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7706.3 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 :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9681
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3022
   Biowin6 (MITI Non-Linear Model):   0.1739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2988
 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):  9.79E-005 Pa (7.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5117 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.4
      Log Koc:  2.395 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.668E+012  hours   (1.528E+011 days)
    Half-Life from Model Lake : 4.002E+013  hours   (1.667E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.43e-009       3.44         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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