ChemSpider 2D Image | Benzyl [(2S)-1-(4-hydroxyphenyl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate | C22H28N2O3

Benzyl [(2S)-1-(4-hydroxyphenyl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID2041273

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-(4-Hydroxyphényl)-3-(1-pyrrolidinyl)-2-propanyl]méthylcarbamate de benzyle [French] [ACD/IUPAC Name]
675602-71-8 [RN]
Benzyl [(2S)-1-(4-hydroxyphenyl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate [ACD/IUPAC Name]
Benzyl [(2S)-1-(4-hydroxyphenyl)-3-(pyrrolidin-1-yl)propan-2-yl]methylcarbamate
Benzyl-[(2S)-1-(4-hydroxyphenyl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, [(1S)-1-[(4-hydroxyphenyl)methyl]-2-(1-pyrrolidinyl)ethyl]methyl-, phenylmethyl ester
Carbamic acid, N-[(1S)-2-(4-hydroxyphenyl)-1-(1-pyrrolidinylmethyl)ethyl]-N-methyl-, phenylmethyl ester [ACD/Index Name]
(N-Cbz-N-methyl)amino-ethane
(S)-[1-(4-Hydroxy-benzyl)-2-pyrrolidin-1-yl-ethyl]-methyl-carbamic acid benzyl ester
(S)-1-Pyrrolidin-2-(4'-hydroxybenzyl)-2-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 534.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 75.57
Polar Surface Area: 53 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 314.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  40.57
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -14.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.4620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0869  (months      )
   Biowin4 (Primary Survey Model) :   3.1978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4075
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6273
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 18.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1212 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.923E+005
      Log Koc:  5.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.391E-010  L/mol-sec
  Kb Half-Life at pH 8: 1.579E+008  years  
  Kb Half-Life at pH 7: 1.579E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.600 (BCF = 397.8)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+013  hours   (5.327E+011 days)
    Half-Life from Model Lake : 1.395E+014  hours   (5.812E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.45e-008       1.52         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


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