ChemSpider 2D Image | 1-(4-Butoxyphenyl)-N-isopropyl-5-oxo-3-pyrrolidinecarboxamide | C18H26N2O3

1-(4-Butoxyphenyl)-N-isopropyl-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H26N2O3
  • Average mass318.411 Da
  • Monoisotopic mass318.194336 Da
  • ChemSpider ID546400

More details:

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

1-(4-Butoxyphenyl)-N-isopropyl-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Butoxyphenyl)-N-isopropyl-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Butoxyphényl)-N-isopropyl-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Butoxyphenyl)-N-isopropyl-5-oxopyrrolidine-3-carboxamide
3-Pyrrolidinecarboxamide, 1-(4-butoxyphenyl)-N-(1-methylethyl)-5-oxo- [ACD/Index Name]
1-(4-butoxyphenyl)-5-oxo-N-(propan-2-yl)pyrrolidine-3-carboxamide
1-(4-butoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
1-(4-Butoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid isopropylamide
405276-97-3 [RN]
Pyrrolidine-3-carboxamide, 1-(4-butoxyphenyl)-N-isopropyl-5-oxo-

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

MLS000052054 [DBID]
SMR000076880 [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: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.72
ACD/KOC (pH 5.5): 394.51
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.72
ACD/KOC (pH 7.4): 394.51
Polar Surface Area: 59 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 287.4±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  135.2
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.128E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2566
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6273  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1454  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3969
   Biowin6 (MITI Non-Linear Model):   0.1823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3483
 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-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1561 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1532
      Log Koc:  3.185 

 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 = 0.968 (BCF = 9.287)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+008  hours   (4.563E+006 days)
    Half-Life from Model Lake : 1.195E+009  hours   (4.978E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00456         4.83         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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