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Search term: MF = 'C_{21}H_{26}N_{2}O_{3}'

ChemSpider 2D Image | Benzyl {(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}methylcarbamate | C21H26N2O3

Benzyl {(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}methylcarbamate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID2040090
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{(1S)-2-[(3S)-3-Hydroxy-1-pyrrolidinyl]-1-phényléthyl}méthylcarbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}methylcarbamate [ACD/IUPAC Name]
Benzyl {(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl}methylcarbamate
Benzyl-{(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl}methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methyl-, phenylmethyl ester [ACD/Index Name]
(2'S,3S)-[2-(3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-
(2S,3'S)-[2-(3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-carbamic acid ben
(2S,3'S)-[2-(3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-carbamic acid benzyl ester
(2'S,3S)-[2-(3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-carbamic acid benzyl ester
(2'S,3S)-[2-(3-HYDROXYPYRROLIDIN-1-YL)-1-PHENYLETHYL]METHYLCARBAMIC ACID BENZYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 515.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 265.3±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 46.52
ACD/KOC (pH 7.4): 384.65
Polar Surface Area: 53 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 296.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  273.2
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.553E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8680
   Biowin2 (Non-Linear Model)     :   0.8143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1713
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9724
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  1.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5491 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+004
      Log Koc:  4.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.205E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.853E+010  years  
  Kb Half-Life at pH 7: 6.853E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.407 (BCF = 25.52)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.731E+013  hours   (1.971E+012 days)
    Half-Life from Model Lake : 5.161E+014  hours   (2.15E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       8.25e-008       1.92         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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