ChemSpider 2D Image | (4S)-4-(4-Ethyl-2-methoxyphenoxy)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline | C19H27NO6

(4S)-4-(4-Ethyl-2-methoxyphenoxy)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID21328367
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-ethyl-2-methoxyphenoxy)-2-pyrrolidinecarboxylic acid
(2S,4S)-1-(tert-butoxycarbonyl)-4-(4-ethyl-2-methoxyphenoxy)pyrrolidine-2-carboxylic acid
(4S)-4-(4-Ethyl-2-methoxyphenoxy)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-(4-Ethyl-2-methoxyphenoxy)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline [ACD/IUPAC Name]
(4S)-4-(4-Éthyl-2-méthoxyphénoxy)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(4-ethyl-2-methoxyphenoxy)-, 1-(1,1-dimethylethyl) ester, (2S,4S)- [ACD/Index Name]
(2s,4s)-1-(tert-butoxycarbonyl)-4-(4-ethyl-2-methoxyphenoxy)-2-pyrrolidinecarboxylicacid
(2S,4S)-4-(4-ethyl-2-methoxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
869682-04-2 [RN]

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

MFCD08687107 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 257.7±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 14.77
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 305.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  11.56
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   0.9439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0776
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 15.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3411 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.1
      Log Koc:  2.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.245E-020  L/mol-sec
  Kb Half-Life at pH 8: 3.517E+017  years  
  Kb Half-Life at pH 7: 3.517E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+010  hours   (2.416E+009 days)
    Half-Life from Model Lake : 6.326E+011  hours   (2.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       7.73e-007       3.28         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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