ChemSpider 2D Image | 2-(2-Aminophenyl)-N-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methylacetamide | C21H27N3O2

2-(2-Aminophenyl)-N-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methylacetamide

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID2338930

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(2-Aminophenyl)-N-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methylacetamid [German] [ACD/IUPAC Name]
2-(2-Aminophenyl)-N-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methylacetamide [ACD/IUPAC Name]
2-(2-Aminophényl)-N-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phényléthyl}-N-méthylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 2-amino-N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methyl- [ACD/Index Name]
(S-(R*,R*))-2-Amino-N-(2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methylbenzeneacetamide
142773-98-6 [RN]
Benzeneacetamide, 2-amino-N-(2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-, (S-(R*,R*))-
BENZENEACETAMIDE,2-AMINO-N-[(1S)-2-[(3S)-3-HYDROXY-1-PYRROLIDINYL]-1-PHENYLETHYL]-N-METHYL-
EMD 60,400

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

Emd 60400 [DBID]
Emd-60400 [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: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 39.20
Polar Surface Area: 70 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 292.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-013  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  878.5
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -19.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6919
   Biowin2 (Non-Linear Model)     :   0.5112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   3.2126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1642
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0553
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 19.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  2.42E+007 
   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 = 259.7933 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.643 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    :  3660
      Log Koc:  3.564 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.745E+017  hours   (1.977E+016 days)
    Half-Life from Model Lake : 5.176E+018  hours   (2.157E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.28e-010       0.988        1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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