ChemSpider 2D Image | Deacetylcefotaxime | C14H15N5O6S2

Deacetylcefotaxime

  • Molecular FormulaC14H15N5O6S2
  • Average mass413.429 Da
  • Monoisotopic mass413.046387 Da
  • ChemSpider ID7850687

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(hydroxymethyl)-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-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
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-(hydroxymethyl)-8-oxo-, (6R,7R)- [ACD/Index Name]
66340-28-1 [RN]
Acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-(hydroxyméthyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Deacetylcefotaxime
Desacetylcefotaxime
(6R,7R)-3-(hydroxymethyl)-7-((Z)-2-(2-imino-2,3-dihydrothiazol-4-yl)-2-(methoxyimino)acetamido)-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-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-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-ethanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6E65O1Y1P8 [DBID]
UNII:6E65O1Y1P8 [DBID]
UNII-6E65O1Y1P8 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.843
    Molar Refractivity: 95.5±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 221 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 94.1±7.0 dyne/cm
    Molar Volume: 215.1±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-020  (Modified Grain method)
    Subcooled liquid VP: 3.51E-017 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):  256.2
       log Kow used: -0.37 (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 Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.438E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -23.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9687
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0227
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4481
 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):  4.68E-015 Pa (3.51E-017 mm Hg)
  Log Koa (Koawin est  ): 23.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+008 
       Octanol/air (Koa) model:  5.4E+010 
   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 = 122.3954 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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    :  26.99
      Log Koc:  1.431 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+022  hours   (1.044E+021 days)
    Half-Life from Model Lake : 2.734E+023  hours   (1.139E+022 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       4.13e-008       1.34         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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