ChemSpider 2D Image | 1-Cyclohexyl-N-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide | C14H24N2O3

1-Cyclohexyl-N-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC14H24N2O3
  • Average mass268.352 Da
  • Monoisotopic mass268.178680 Da
  • ChemSpider ID2260201

More details:

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

1-Cyclohexyl-N-(2-methoxyethyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-Cyclohexyl-N-(2-méthoxyéthyl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-cyclohexyl-N-(2-methoxyethyl)-5-oxo- [ACD/Index Name]
(1-cyclohexyl-5-oxopyrrolidin-3-yl)-N-(2-methoxyethyl)carboxamide
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid (2-methoxy-ethyl)-amide
1-cyclohexyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
697791-01-8 [RN]
MFCD05028131

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

MLS000046484 [DBID]
SMR000032495 [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: 499.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.07
    ACD/KOC (pH 5.5): 58.68
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.07
    ACD/KOC (pH 7.4): 58.68
    Polar Surface Area: 59 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 235.8±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  520.3
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2967e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4307
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3457
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6127 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.03
      Log Koc:  1.569 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+009  hours   (8.485E+007 days)
    Half-Life from Model Lake : 2.221E+010  hours   (9.256E+008 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       2.51e-005       3.35         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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