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ChemSpider 2D Image | Methyl-1-benzylpyrrolidin-3-carboxylat | C13H17NO2

Methyl-1-benzylpyrrolidin-3-carboxylat

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID3802001

More details:

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

17012-21-4 [RN]
1-Benzyl-3-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(phenylmethyl)-, methyl ester [ACD/Index Name]
Methyl 1-benzyl-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
Methyl 1-benzylpyrrolidine-3-carboxylate
Methyl-1-benzyl-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
Methyl-1-benzylpyrrolidin-3-carboxylat
[17012-21-4] [RN]
1-(phenylmethyl)-3-pyrrolidinecarboxylic acid methyl ester
1-[4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H33341

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 104.8±16.3 °C
Index of Refraction: 1.548
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 28.47
Polar Surface Area: 30 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 195.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000366  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  5881
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3401.8 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 :   5.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7334
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9111 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1217
      Log Koc:  3.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.904 (BCF = 8.019)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+005  hours   (6629 days)
    Half-Life from Model Lake : 1.736E+006  hours   (7.232E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.038           2.7          1000       
   Water     23.5            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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