ChemSpider 2D Image | Ethyl (2S,3S,5R)-3-acetyl-2-benzyl-5-nonyl-1-pyrrolidinecarboxylate | C25H39NO3

Ethyl (2S,3S,5R)-3-acetyl-2-benzyl-5-nonyl-1-pyrrolidinecarboxylate

  • Molecular FormulaC25H39NO3
  • Average mass401.582 Da
  • Monoisotopic mass401.292999 Da
  • ChemSpider ID9113499

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,5R)-3-Acétyl-2-benzyl-5-nonyl-1-pyrrolidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 3-acetyl-5-nonyl-2-(phenylmethyl)-, ethyl ester, (2S,3S,5R)- [ACD/Index Name]
Ethyl (2S,3S,5R)-3-acetyl-2-benzyl-5-nonyl-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Ethyl-(2S,3S,5R)-3-acetyl-2-benzyl-5-nonyl-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.8±28.2 °C
Index of Refraction: 1.506
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 368042.06
ACD/KOC (pH 5.5): 335461.28
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 368042.06
ACD/KOC (pH 7.4): 335461.28
Polar Surface Area: 47 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 396.6±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-007 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):  0.002815
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9339
   Biowin2 (Non-Linear Model)     :   0.8892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2608
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6879 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.876E+005
      Log Koc:  5.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.463E-027  L/mol-sec
  Kb Half-Life at pH 8: 1.501E+025  years  
  Kb Half-Life at pH 7: 1.501E+026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.232 (BCF = 1706)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.447E+006  hours   (2.686E+005 days)
    Half-Life from Model Lake : 7.033E+007  hours   (2.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00384         2.93         1000       
   Water     1.79            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement