ChemSpider 2D Image | GV 118819X | C23H33NO8

GV 118819X

  • Molecular FormulaC23H33NO8
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293427
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(1S-(1a(S*),5a,8aa,8ba))-1,2,5,6,7,8,8a,8b-Octahydro-1-(1-hydroxyethyl)-5-methoxy-2-oxoazeto[2,1-a]isoindole-4-carboxylic Acid 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl Ester
(1S,5S,8aS,8bR)-1-((1R)-1-Hydroxyethyl)-5-methoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazeto[2,1-a]isoindole-4-carboxylic Acid 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl Ester
(1S,5S,8aS,8bR)-1-[(1R)-1-Hydroxyéthyl]-5-méthoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazéto[2,1-a]isoindole-4-carboxylate de 1-{[(cyclohexyloxy)carbonyl]oxy}éthyle [French] [ACD/IUPAC Name]
1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-octahydro-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxoazeto[2,1-a]isoindole-4-carboxylate
1-{[(Cyclohexyloxy)carbonyl]oxy}ethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazeto[2,1-a]isoindole-4-carboxylate [ACD/IUPAC Name]
1-{[(Cyclohexyloxy)carbonyl]oxy}ethyl-(1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazeto[2,1-a]isoindol-4-carboxylat [German] [ACD/IUPAC Name]
141646-08-4 [RN]
Azeto[2,1-a]isoindole-4-carboxylic acid, 1,2,5,6,7,8,8a,8b-octahydro-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (1S,5S,8aS,8bR)- [ACD/Index Name]
GV 118819X
Sanfetrinem cilexetil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7322RJ9FZB [DBID]
UNII:7322RJ9FZB [DBID]
GV-118819 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-012 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):  52.21
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2545.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7283
   Biowin2 (Non-Linear Model)     :   0.7420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0177
 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):  3.2E-010 Pa (2.4E-012 mm Hg)
  Log Koa (Koawin est  ): 16.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+003 
       Octanol/air (Koa) model:  1.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6400 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.6
      Log Koc:  2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.571E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.007  days   
  Kb Half-Life at pH 7:       3.943  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.604 (BCF = 4.014)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.841E+013  hours   (2.434E+012 days)
    Half-Life from Model Lake : 6.372E+014  hours   (2.655E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000135        0.264        1000       
   Water     29.2            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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