ChemSpider 2D Image | Methyl-(1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropancarboxylat | C12H19NO4

Methyl-(1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropancarboxylat

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID8597242
  • 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 de méthyle [French] [ACD/IUPAC Name]
159622-09-0 [RN]
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, methyl ester, (1R,2S)- [ACD/Index Name]
Methyl (1R,2S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropanecarboxylate [ACD/IUPAC Name]
methyl (1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylate
Methyl-(1R,2S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropancarboxylat [German] [ACD/IUPAC Name]
Methyl-(1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropancarboxylat
(1R,2S)-1-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Ethenyl-Cyclopropanecarboxylic Acid Methyl Ester
(1R,2S)-1-tert-Butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic acid methyl ester
(1R,2S)-Methyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate
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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: 312.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.6±27.9 °C
Index of Refraction: 1.484
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.70
ACD/KOC (pH 5.5): 431.58
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.67
ACD/KOC (pH 7.4): 431.25
Polar Surface Area: 65 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 219.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.02
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1317.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.479E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5185
   Biowin2 (Non-Linear Model)     :   0.7729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.3760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2799
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8064 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 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): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.68
      Log Koc:  1.587 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.272E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.727  years  
  Kb Half-Life at pH 7:      17.271  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.125 (BCF = 0.7497)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.233E+004  hours   (3847 days)
    Half-Life from Model Lake : 1.007E+006  hours   (4.197E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0593          6.26         1000       
   Water     14.8            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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