ChemSpider 2D Image | DEACETYLCEFOTAXIME LACTONE | C14H13N5O5S2

DEACETYLCEFOTAXIME LACTONE

  • Molecular FormulaC14H13N5O5S2
  • Average mass395.414 Da
  • Monoisotopic mass395.035797 Da
  • ChemSpider ID10391687

  • 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

(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-N-[(5aR,6R)-1,7-dioxo-1,4,6,7-tetrahydro-3H,5aH-azeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl]-2-(methoxyimino)acetamid [German] [ACD/IUPAC Name]
(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-N-[(5aR,6R)-1,7-dioxo-1,4,6,7-tetrahydro-3H,5aH-azeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl]-2-(methoxyimino)acetamide [ACD/IUPAC Name]
(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-N-[(5aR,6R)-1,7-dioxo-1,4,6,7-tétrahydro-3H,5aH-azéto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl]-2-(méthoxyimino)acétamide [French] [ACD/IUPAC Name]
4-Thiazoleacetamide, 2-amino-α-(methoxyimino)-N-[(5aR,6R)-1,4,5a,6-tetrahydro-1,7-dioxo-3H,7H-azeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl]-, (αZ)- [ACD/Index Name]
66340-33-8 [RN]
DEACETYLCEFOTAXIME LACTONE
(Z)-2-(2-Aminothiazol-4-yl)-N-((5aR,6R)-1,7-dioxo-1,3,4,5a,6,7-hexahydroazeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl)-2-(methoxyimino)acetamide
(Z)-N-((5aR,6R)-1,7-dioxo-1,3,4,5a,6,7-hexahydroazeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl)-2-(2-imino-2,3-dihydrothiazol-4-yl)-2-(methoxyimino)acetamide
3-Desacetyl Cefotaxime Lactone
tropifexor [INN]

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

3Z40JM5X8L [DBID]
UNII:3Z40JM5X8L [DBID]
UNII-3Z40JM5X8L [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.904
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.67
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.59
    Polar Surface Area: 190 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 97.0±7.0 dyne/cm
    Molar Volume: 198.6±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-016  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  1241
       log Kow used: -1.04 (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:
       Acrylates
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.752E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -17.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9200
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2222  (months      )
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7418
 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):  1.16E-010 Pa (8.69E-013 mm Hg)
  Log Koa (Koawin est  ): 16.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+004 
       Octanol/air (Koa) model:  3.97E+003 
   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 = 119.4228 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 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    :  1559
      Log Koc:  3.193 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.436E+015  hours   (3.515E+014 days)
    Half-Life from Model Lake : 9.203E+016  hours   (3.835E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.57e-006       1.36         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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