ChemSpider 2D Image | N-[1-(3,4-Dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyethyl)-1-piperazinecarboxamide | C19H28N4O5

N-[1-(3,4-Dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyethyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H28N4O5
  • Average mass392.449 Da
  • Monoisotopic mass392.205963 Da
  • ChemSpider ID18425740

More details:

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

1-Piperazinecarboxamide, N-[1-(3,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyethyl)- [ACD/Index Name]
N-[1-(3,4-Dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-[1-(3,4-Dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-[1-(3,4-Diméthoxyphényl)-5-oxo-3-pyrrolidinyl]-4-(2-hydroxyéthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
877641-27-5 [RN]
N-(1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 393.1±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.97
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.37
Polar Surface Area: 95 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 295.2±5.0 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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-013 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):  5284
       log Kow used: -1.76 (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:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -23.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9881
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.4826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3931
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3919
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 21.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  5.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.7292 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.424 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.91
      Log Koc:  1.643 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.073E+021  hours   (2.53E+020 days)
    Half-Life from Model Lake : 6.625E+022  hours   (2.76E+021 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       1.87e-011       0.981        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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