ChemSpider 2D Image | ethyl (2E,4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | C16H26N2O5

ethyl (2E,4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

  • Molecular FormulaC16H26N2O5
  • Average mass326.388 Da
  • Monoisotopic mass326.184174 Da
  • ChemSpider ID9078770
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E,4S)-4-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-penténoate d'éthyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2E,4S)- [ACD/Index Name]
328086-54-0 [RN]
Ethyl (2E,4S)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate [ACD/IUPAC Name]
ethyl (2E,4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Ethyl-(2E,4S)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoat [German] [ACD/IUPAC Name]
(2E,4S)-4-[(tert-Butyloxycarbonyl)amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoic Acid Eethyl Ester
(S,E)-Ethyl 4-((tert-butoxycarbonyl)amino)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate
(S,E)-ethyl 4-((tert-butoxycarbonyl)amino)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate(WXG01712)
ETHYL (2E,4S)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 515.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.5±25.9 °C
Index of Refraction: 1.489
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.32
ACD/KOC (pH 5.5): 115.17
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 115.15
Polar Surface Area: 94 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 293.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  248.1
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7984.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.903E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8721
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.1810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6740
 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):  0.000126 Pa (9.44E-007 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7712 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.4312 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.3
      Log Koc:  2.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.840E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.485  years  
  Kb Half-Life at pH 7:      24.846  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.688 (BCF = 4.87)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.66E+009  hours   (1.525E+008 days)
    Half-Life from Model Lake : 3.993E+010  hours   (1.664E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.23e-006       3.94         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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