ChemSpider 2D Image | 2-Methyl-2-propanyl N-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)carbonyl]phenylalaninate | C22H34N2O4

2-Methyl-2-propanyl N-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)carbonyl]phenylalaninate

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID111118

More details:

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

2-Methyl-2-propanyl N-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)carbonyl]phenylalaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)carbonyl]phenylalaninat [German] [ACD/IUPAC Name]
N-[(1-Hydroxy-2,2,5,5-tétraméthyl-3-pyrrolidinyl)carbonyl]phénylalaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
92455-23-7 [RN]
N-((2,2,5,5-Tetramethyl-1-oxypyrrolidin-3-yl)carbonyl)phenylalanine tert-butyl ester
SL-Phe

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 538.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.6±29.8 °C
Index of Refraction: 1.522
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 118.05
ACD/KOC (pH 5.5): 1029.09
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.31
ACD/KOC (pH 7.4): 1135.90
Polar Surface Area: 79 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 357.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-012 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):  3.345
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.95 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 :   3.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -13.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5769
   Biowin2 (Non-Linear Model)     :   0.8085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1933
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7468
 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):  3.23E-010 Pa (2.42E-012 mm Hg)
  Log Koa (Koawin est  ): 17.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+003 
       Octanol/air (Koa) model:  6.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9740 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.01E+004
      Log Koc:  4.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.627E+012  hours   (1.511E+011 days)
    Half-Life from Model Lake : 3.957E+013  hours   (1.649E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000332        2.99         1000       
   Water     4.75            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.578           3.89e+004    0          
     Persistence Time: 7.57e+003 hr

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