ChemSpider 2D Image | 1-[2-(2-Oxo-1-imidazolidinyl)ethyl]-3-propylurea | C9H18N4O2

1-[2-(2-Oxo-1-imidazolidinyl)ethyl]-3-propylurea

  • Molecular FormulaC9H18N4O2
  • Average mass214.265 Da
  • Monoisotopic mass214.142975 Da
  • ChemSpider ID2089588

More details:






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

1-[2-(2-Oxo-1-imidazolidinyl)ethyl]-3-propylharnstoff [German] [ACD/IUPAC Name]
1-[2-(2-Oxo-1-imidazolidinyl)ethyl]-3-propylurea [ACD/IUPAC Name]
1-[2-(2-Oxo-1-imidazolidinyl)éthyl]-3-propylurée [French] [ACD/IUPAC Name]
N-[2-(2-oxo-1-imidazolidinyl)ethyl]-N'-propylurea
Urea, N-[2-(2-oxo-1-imidazolidinyl)ethyl]-N'-propyl- [ACD/Index Name]

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

ZINC04324841 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±24.3 °C
Index of Refraction: 1.499
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.76
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.76
Polar Surface Area: 73 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 190.7±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  4902
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1348e+005 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 :   6.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -17.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.4915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6204
 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):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 17.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  3.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4756 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.3
      Log Koc:  2.006 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+016  hours   (5.952E+014 days)
    Half-Life from Model Lake : 1.558E+017  hours   (6.493E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05e-012       10.1         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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