ChemSpider 2D Image | (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid | C17H23NO5

(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

  • Molecular FormulaC17H23NO5
  • Average mass321.368 Da
  • Monoisotopic mass321.157623 Da
  • ChemSpider ID2042892

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
(3S,4R)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4R)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3S,4R)- [ACD/Index Name]
Acide (3S,4R)-4-(4-méthoxyphényl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(±)-trans-1-(t-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
(±)-trans-1-Boc-4-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
(3s,4r)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylicacid
(3S,4R)-1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02089476 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 240.8±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 3.82
    ACD/KOC (pH 5.5): 41.39
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 267.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  23.72
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7494
   Biowin2 (Non-Linear Model)     :   0.7685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2332
   Biowin6 (MITI Non-Linear Model):   0.0901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1153
 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):  0.000259 Pa (1.94E-006 mm Hg)
  Log Koa (Koawin est  ): 15.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.295 
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7447 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.4
      Log Koc:  2.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.533E+010  hours   (3.556E+009 days)
    Half-Life from Model Lake : 9.309E+011  hours   (3.879E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.42e-007       5.74         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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