ChemSpider 2D Image | 0S36458I44 | C14H19NO5

0S36458I44

  • Molecular FormulaC14H19NO5
  • Average mass281.304 Da
  • Monoisotopic mass281.126312 Da
  • ChemSpider ID64534

  • defined stereocentres - 5 of 5 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
(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
(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-carbonsäure [German] [ACD/IUPAC Name]
(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 [ACD/IUPAC Name]
0S36458I44
156769-21-0 [RN]
Acide (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-carboxylique [French] [ACD/IUPAC Name]
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-, (1S,5S,8aS,8bR)- [ACD/Index Name]
sanfetrinem
(1S-(1α(S*),5α,8aα,8bα))-1,2,5,6,7,8,8a,8b-Octahydro-1-(1-hydroxyethyl)-5-methoxy-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7291 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 278.0±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 201.0±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-009 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):  6.016e+004
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6718e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -15.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.5092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0392  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1967
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2650 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 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): 0.996 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+014  hours   (1.247E+013 days)
    Half-Life from Model Lake : 3.266E+015  hours   (1.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.21e-008       0.268        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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