ChemSpider 2D Image | (2S,3S)-N-[2-(4-Hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidinecarboxamide | C19H21N3O3

(2S,3S)-N-[2-(4-Hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H21N3O3
  • Average mass339.388 Da
  • Monoisotopic mass339.158295 Da
  • ChemSpider ID113168
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3S)-N-[2-(4-Hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S,3S)-N-[2-(4-Hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S,3S)-N-[2-(4-Hydroxyphényl)éthyl]-1-méthyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, N-[2-(4-hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-, (2S,3S)- [ACD/Index Name]
(2S,3S)-N-[2-(4-Hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
100333-39-9 [RN]
3-Pyrrolidinecarboxamide, N-(2-(4-hydroxyphenyl)ethyl)-1-methyl-5-oxo-2-(3-pyridinyl)-, (2S-trans)-
3-Pyrrolidinecarboxamide,N-[2-(4-hydroxyphenyl)ethyl]-1-methyl-5-oxo-2-(3-pyridinyl)-, (2S-trans)- (9CI)
4-NCC
N-(4-Hydroxyphenethyl)cotinine carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 673.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 360.9±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.87
ACD/KOC (pH 5.5): 103.40
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.66
ACD/KOC (pH 7.4): 120.13
Polar Surface Area: 83 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 269.4±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 3.51E-011 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):  2.221e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0222
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1081  (months      )
   Biowin4 (Primary Survey Model) :   3.7213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5642
 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):  4.68E-009 Pa (3.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  641 
       Octanol/air (Koa) model:  8.79E+005 
   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 =  94.6062 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.097E+005
      Log Koc:  5.040 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.475E+016  hours   (2.281E+015 days)
    Half-Life from Model Lake : 5.973E+017  hours   (2.489E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.34e-009       2.71         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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