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Search term: MF = 'C_{8}H_{15}N_{3}O_{2}'
ChemSpider 2D Image | MFCD02069809 | C8H15N3O2

MFCD02069809

  • Molecular FormulaC8H15N3O2
  • Average mass185.224 Da
  • Monoisotopic mass185.116425 Da
  • ChemSpider ID570326

More details:

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

1-Methyl-3-[2-(2-oxo-1-pyrrolidinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-Methyl-3-[2-(2-oxo-1-pyrrolidinyl)ethyl]urea [ACD/IUPAC Name]
1-Méthyl-3-[2-(2-oxo-1-pyrrolidinyl)éthyl]urée [French] [ACD/IUPAC Name]
MFCD02069809
N-METHYL-N'-(2-(2-OXO-1-PYRROLIDINYL)ETHYL)UREA
N-methyl-N'-[2-(2-oxo-1-pyrrolidinyl)ethyl]urea
Urea, N-methyl-N'-[2-(2-oxo-1-pyrrolidinyl)ethyl]- [ACD/Index Name]
1-methyl-3-[2-(2-oxopyrrolidin-1-yl)ethyl]urea
1-Methyl-3-[2-(2-oxo-pyrrolidin-1-yl)-ethyl]-urea
3-METHYL-1-[2-(2-OXOPYRROLIDIN-1-YL)ETHYL]UREA

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

BAS 03439485 [DBID]
MLS000032130 [DBID]
SMR000012375 [DBID]
ZINC04009057 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±24.0 °C
    Index of Refraction: 1.505
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.32
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.15
    ACD/LogD (pH 7.4): -0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.15
    Polar Surface Area: 61 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 161.6±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.3E-005 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):  2.09e+004
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7859  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4461
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1194
 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):  0.00573 Pa (4.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4113 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.2
      Log Koc:  1.709 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.968E+011  hours   (3.32E+010 days)
    Half-Life from Model Lake : 8.693E+012  hours   (3.622E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.43e-008       7.68         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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