ChemSpider 2D Image | N-[(3S)-1-(2-Amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-L-prolinamide | C11H18N4O3

N-[(3S)-1-(2-Amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-L-prolinamide

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID114610
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-Pyrrolidineacetamide, 2-oxo-3-[[(2S)-2-pyrrolidinylcarbonyl]amino]-, (3S)- [ACD/Index Name]
N-[(3S)-1-(2-Amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-L-prolinamid [German] [ACD/IUPAC Name]
N-[(3S)-1-(2-Amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-L-prolinamide [ACD/IUPAC Name]
N-[(3S)-1-(2-Amino-2-oxoéthyl)-2-oxo-3-pyrrolidinyl]-L-prolinamide [French] [ACD/IUPAC Name]
(2S)-N-[(3S)-1-(CARBAMOYLMETHYL)-2-OXOPYRROLIDIN-3-YL]PYRROLIDINE-2-CARBOXAMIDE
(S-(R*,R*))-2-Oxo-3-((2-pyrrolidinylcarbonyl)amino)-1-pyrrolidineacetamide
106732-52-9 [RN]
1-Pyrrolidineacetamide, 2-oxo-3-((2-pyrrolidinylcarbonyl)amino)-, (S-(R*,R*))-
2-Oxo-3(R)-((2(S)-pyrrolidinylcarbonyl)amino)-1-pyrrolidineacetamide
3-(N-Prolylamine)-2-oxo-1-pyrrolidineacetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.4±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 64.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.89
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 191.0±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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  2.763e+005
       log Kow used: -2.81 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -15.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4108
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4990  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5417
   Biowin6 (MITI Non-Linear Model):   0.2518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1854
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 13.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2116 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  870.4
      Log Koc:  2.940 

 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: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+014  hours   (1.102E+013 days)
    Half-Life from Model Lake : 2.885E+015  hours   (1.202E+014 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       2.02e-008       2.14         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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