ChemSpider 2D Image | 1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-L-proline | C16H20N2O9S

1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-L-proline

  • Molecular FormulaC16H20N2O9S
  • Average mass416.403 Da
  • Monoisotopic mass416.088959 Da
  • ChemSpider ID108803

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-({(6R,7S)-3-[(acetyloxy)methyl]-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl}carbonyl)-L-proline
1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-L-proline [ACD/IUPAC Name]
1-{[(6R,7S)-3-(Acétoxyméthyl)-7-méthoxy-8-oxo-5,5-dioxydo-5-thia-1-azabicyclo[4.2.0]oct-2-én-2-yl]carbonyl}-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[[(6R,7S)-3-[(acetyloxy)methyl]-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl]- [ACD/Index Name]
(2S)-1-[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
(6R-cis)-1-((3-((Acetyloxy)methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-yl)carbonyl)-L-proline S,S-dioxide
(S)-1-((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl)-pyrrolidine-2-carboxylic acid
1-(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl)-pyrrolidine-2-carboxylic acid(L-658,758)
116507-04-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YMN4MD1ZGQ [DBID]
L 658758 [DBID]
L-658758 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 807.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 442.3±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 260.3±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) =  -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-014  (Modified Grain method)
    Subcooled liquid VP: 3.15E-011 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):  118.7
       log Kow used: -0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -16.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8691
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6667  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2626  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4194
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6932
 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):  4.2E-009 Pa (3.15E-011 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  714 
       Octanol/air (Koa) model:  1.35E+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 = 134.5963 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  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 :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+015  hours   (1.116E+014 days)
    Half-Life from Model Lake : 2.922E+016  hours   (1.218E+015 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       3.22e-007       1.26         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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