ChemSpider 2D Image | (2S,4R)-4-(3-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate | C18H24NO4

(2S,4R)-4-(3-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate

  • Molecular FormulaC18H24NO4
  • Average mass318.388 Da
  • Monoisotopic mass318.171082 Da
  • ChemSpider ID5486312

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-4-(3-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S,4R)-4-(3-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate [ACD/IUPAC Name]
(2S,4R)-4-(3-Méthylbenzyl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-[(3-methylphenyl)methyl]-, 1-(1,1-dimethylethyl) ester, ion(1-), (2S,4R)- [ACD/Index Name]

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

ZINC04241383 [DBID]

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

Density:
Boiling Point: 461.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 232.8±26.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 9.92
ACD/KOC (pH 5.5): 66.25
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  3.708
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.3909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5865
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9746 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1835
      Log Koc:  3.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+018  years  
  Kb Half-Life at pH 7: 1.118E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+008  hours   (7.159E+006 days)
    Half-Life from Model Lake : 1.874E+009  hours   (7.81E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       6.47e-005       7.34         1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.78            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement