ChemSpider 2D Image | ethyl 2-{[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}acetate | C20H27NO7

ethyl 2-{[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}acetate

  • Molecular FormulaC20H27NO7
  • Average mass393.431 Da
  • Monoisotopic mass393.178741 Da
  • ChemSpider ID9669699

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{[(3aR,4S,6R,6aS)-6-{[(Benzyloxy)carbonyl]amino}-2,2-diméthyltétrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
866551-95-3 [RN]
Acetic acid, 2-[[(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-[[(phenylmethoxy)carbonyl]amino]-4H-cyclopenta[d]-1,3-dioxol-4-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}acetate [ACD/IUPAC Name]
ethyl 2-{[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}acetate
Ethyl-{[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, [[(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-[[(phenylmethoxy)carbonyl]amino]-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-, ethyl ester
CS-14759
Ethyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetate
ethyl 2-{[(3aR,4S,6R,6aS)-6-{[(benzyloxy)carbonyl]amino}-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.8±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.08
ACD/KOC (pH 5.5): 1322.56
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.06
ACD/KOC (pH 7.4): 1322.38
Polar Surface Area: 92 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 316.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  55.12
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2840
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2071  (months      )
   Biowin4 (Primary Survey Model) :   3.5249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0689
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5133
 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):  0.000133 Pa (9.96E-007 mm Hg)
  Log Koa (Koawin est  ): 15.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5256 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.725  days   
  Kb Half-Life at pH 7:      37.251  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.910 (BCF = 8.122)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+012  hours   (4.791E+010 days)
    Half-Life from Model Lake : 1.254E+013  hours   (5.226E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.39e-008       4.46         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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