ChemSpider 2D Image | Benzyl 4-(benzyloxy)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinecarboxylate | C24H30N2O3

Benzyl 4-(benzyloxy)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinecarboxylate

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID2049915

More details:

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

1-Pyrrolidinecarboxylic acid, 4-(phenylmethoxy)-2-(1-pyrrolidinylmethyl)-, phenylmethyl ester [ACD/Index Name]
4-(Benzyloxy)-2-(1-pyrrolidinylméthyl)-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
4-Benzyloxy-2-pyrrolidin-1-ylmethyl-pyrrolidine-1-carboxylic acid benzyl ester
886363-04-8 [RN]
Benzyl 4-(benzyloxy)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Benzyl 4-(benzyloxy)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
Benzyl-4-(benzyloxy)-2-(1-pyrrolidinylmethyl)-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
Phenylmethyl 4-(phenylmethoxy)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinecarboxylate
1-PYRROLIDINECARBOXYLICACID, 4-(PHENYLMETHOXY)-2-(1-PYRROLIDINYLMETHYL)-, PHENYLMETHYL ESTER
4-Benzyloxy-2-pyrrolidin-1-ylmethyl-
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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: 522.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.0±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 15.23
ACD/KOC (pH 7.4): 88.32
Polar Surface Area: 42 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 331.4±5.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-010  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  7.101
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5159 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 :   5.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3428
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0612  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4249
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6438
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  2.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7042 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.013E+005
      Log Koc:  5.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.970E-018  L/mol-sec
  Kb Half-Life at pH 8: 2.448E+015  years  
  Kb Half-Life at pH 7: 2.448E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.615 (BCF = 412.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+011  hours   (8.369E+009 days)
    Half-Life from Model Lake : 2.191E+012  hours   (9.13E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.64e-007       1.75         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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