ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C20H26N2O3

N-[2-(1-Cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC20H26N2O3
  • Average mass342.432 Da
  • Monoisotopic mass342.194336 Da
  • ChemSpider ID509495

More details:

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

3-Pyrrolidinecarboxamide, N-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-1-(4-méthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2-cyclohex-1-enyl-ethyl)-amide
440110-84-9 [RN]
N-(2-cyclohex-1-enylethyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

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

A2531/0107631 [DBID]
BAS 07579892 [DBID]
MLS000075231 [DBID]
SMR000014700 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.0±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.31
ACD/KOC (pH 5.5): 1234.58
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.31
ACD/KOC (pH 7.4): 1234.58
Polar Surface Area: 59 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 294.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-009 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):  20.79
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1367
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4110
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2851
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  0.695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2351 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6353
      Log Koc:  3.803 

 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 = 1.572 (BCF = 37.32)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+008  hours   (5.863E+006 days)
    Half-Life from Model Lake : 1.535E+009  hours   (6.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0134          0.482        1000       
   Water     17              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.348           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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