ChemSpider 2D Image | cefpodoxime | C15H17N5O6S2

cefpodoxime

  • Molecular FormulaC15H17N5O6S2
  • Average mass427.455 Da
  • Monoisotopic mass427.062012 Da
  • ChemSpider ID4891496
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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

(6R-(6a,7b(Z)))-7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-[(methyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6R,7R)-7-{2-(2-Amino-4-thiazolyl)-2-[(Z)-methoxyimino]acetamido}-3-(methoxymethyl)-3-cephem-4-carboxylate
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-, (6R,7R)- [ACD/Index Name]
7R4F94TVGY
80210-62-4 [RN]
Acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-(méthoxyméthyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
cefpodoxima
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6021381 [DBID]
6123 [DBID]
R 3746 [DBID]
R 3763 [DBID]
RU 51746 [DBID]
U 76253 [DBID]
C08114 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.780
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -2.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 210 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 79.3±7.0 dyne/cm
    Molar Volume: 239.5±7.0 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) =  0.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  693.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  302.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.96E-016  (Modified Grain method)
        Subcooled liquid VP: 2.51E-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):  52.94
           log Kow used: 0.33 (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:
           Aliphatic Amines-acid
           Aromatic Amines-acid
           Vinyl/Allyl Ethers-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.52E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.082E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.33  (KowWin est)
      Log Kaw used:  -21.207  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.537
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4559
       Biowin2 (Non-Linear Model)     :   0.0853
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3671  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9093  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1783
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9177
     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):  3.35E-011 Pa (2.51E-013 mm Hg)
      Log Koa (Koawin est  ): 21.537
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.96E+004 
           Octanol/air (Koa) model:  8.45E+008 
       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 = 125.5134 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.023 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    :  89.55
          Log Koc:  1.952 
    
     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: 0.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.52E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.964E+019  hours   (3.318E+018 days)
        Half-Life from Model Lake : 8.688E+020  hours   (3.62E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       1.71e-009       1.32         1000       
       Water     45              900          1000       
       Soil      54.9            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 992 hr
    
    
    
    
                        

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