ChemSpider 2D Image | (1R,2S)-Ethyl 1-(Boc-amino)-2-vinylcyclopropanecarboxylate | C13H21NO4

(1R,2S)-Ethyl 1-(Boc-amino)-2-vinylcyclopropanecarboxylate

  • Molecular FormulaC13H21NO4
  • Average mass255.310 Da
  • Monoisotopic mass255.147064 Da
  • ChemSpider ID8834028

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
(1R,2S)-Ethyl 1-(Boc-amino)-2-vinylcyclopropanecarboxylate
213316-49-5 [RN]
259217-95-3 [RN]
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1R,2S)- [ACD/Index Name]
Ethyl (1R,2S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl (1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylate
Ethyl (1R,2S)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenylcyclopropanecarboxylate
ethyl (1R,2S)-1-{[(tert-butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylate
Ethyl-(1R,2S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropancarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

213316-49-5/259217-95-3 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 328.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 152.4±27.9 °C
    Index of Refraction: 1.484
    Molar Refractivity: 67.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.05
    ACD/KOC (pH 5.5): 743.52
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.00
    ACD/KOC (pH 7.4): 743.06
    Polar Surface Area: 65 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 36.8±5.0 dyne/cm
    Molar Volume: 235.5±5.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    Subcooled liquid VP: 0.00546 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):  28.66
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5119
   Biowin2 (Non-Linear Model)     :   0.7361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4899
   Biowin6 (MITI Non-Linear Model):   0.3817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2540
 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):  0.728 Pa (0.00546 mm Hg)
  Log Koa (Koawin est  ): 9.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-006 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.0808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2505 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.34
      Log Koc:  1.853 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.286  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.253 (BCF = 1.791)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.142E+004  hours   (2976 days)
    Half-Life from Model Lake : 7.792E+005  hours   (3.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0697          6.05         1000       
   Water     13.6            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.743           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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