ChemSpider 2D Image | Benzyl [1-(1H-indol-3-yl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate | C24H29N3O2

Benzyl [1-(1H-indol-3-yl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate

  • Molecular FormulaC24H29N3O2
  • Average mass391.506 Da
  • Monoisotopic mass391.225983 Da
  • ChemSpider ID3900090

More details:

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

[1-(1H-Indol-3-yl)-3-(1-pyrrolidinyl)-2-propanyl]méthylcarbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [1-(1H-indol-3-yl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamate [ACD/IUPAC Name]
Benzyl-[1-(1H-indol-3-yl)-3-(1-pyrrolidinyl)-2-propanyl]methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(1H-indol-3-yl)-1-(1-pyrrolidinylmethyl)ethyl]-N-methyl-, phenylmethyl ester [ACD/Index Name]
(S)-1-Pyrrolidin-2-(1'H-indol-3'ylmethyl)-2-(N-Cbz-N-Methyl)amino-ethane
675602-66-1 [RN]
MFCD03426452

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 6.37
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 30.22
ACD/KOC (pH 7.4): 137.31
Polar Surface Area: 49 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 328.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  2.655
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81956 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 :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6182
   Biowin2 (Non-Linear Model)     :   0.1997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9796  (months      )
   Biowin4 (Primary Survey Model) :   3.1249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5321
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8035
 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):  1.07E-006 Pa (8.06E-009 mm Hg)
  Log Koa (Koawin est  ): 19.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79 
       Octanol/air (Koa) model:  2.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.3781 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.452 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.386E+006
      Log Koc:  6.530 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+012  hours   (3.473E+011 days)
    Half-Life from Model Lake : 9.092E+013  hours   (3.788E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       9.26e-008       0.782        1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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