ChemSpider 2D Image | 4-[(2-{[(6R,7R)-3-(Acetoxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino}-2-oxoethyl)sulfanyl]-1-methylpyridinium | C18H20N3O6S2

4-[(2-{[(6R,7R)-3-(Acetoxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino}-2-oxoethyl)sulfanyl]-1-methylpyridinium

  • Molecular FormulaC18H20N3O6S2
  • Average mass438.497 Da
  • Monoisotopic mass438.078796 Da
  • ChemSpider ID166015

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(2-{[(6R,7R)-3-(Acetoxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino}-2-oxoethyl)sulfanyl]-1-methylpyridinium [ACD/IUPAC Name]
4-[(2-{[(6R,7R)-3-(Acetoxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino}-2-oxoethyl)sulfanyl]-1-methylpyridinium [German] [ACD/IUPAC Name]
4-[(2-{[(6R,7R)-3-(Acétoxyméthyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-7-yl]amino}-2-oxoéthyl)sulfanyl]-1-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-[[2-[[(6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]thio]-1-methyl- [ACD/Index Name]
(6R-trans)-4-((2-((3-((Acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethyl)thio)-1-methylpyridinium
51159-12-7 [RN]
7-(α-(1-Methyl-4-pyridiniothio)acetamido)cephalosporanic acid
BL-S 217
BL-S-217

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -3.53
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 167 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-016  (Modified Grain method)
    Subcooled liquid VP: 6.72E-013 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):  140.4
       log Kow used: -0.25 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -18.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2060
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6265  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4710
 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):  8.96E-011 Pa (6.72E-013 mm Hg)
  Log Koa (Koawin est  ): 17.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  1.43E+005 
   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 = 123.4306 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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    :  779.8
      Log Koc:  2.892 

 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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.173E+016  hours   (2.155E+015 days)
    Half-Life from Model Lake : 5.643E+017  hours   (2.351E+016 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       9.63e-007       1.33         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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