ChemSpider 2D Image | Cefazaflur | C13H13F3N6O4S3

Cefazaflur

  • Molecular FormulaC13H13F3N6O4S3
  • Average mass470.470 Da
  • Monoisotopic mass470.011261 Da
  • ChemSpider ID36777
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-([2-(trifluoromethylsulfanyl)acetyl]amino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-{[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-({[(trifluormethyl)sulfanyl]acetyl}amino)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-{[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-({[(trifluoromethyl)sulfanyl]acetyl}amino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
4099
52123-49-6 [RN]
58665-96-6 [RN]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-7-[[2-[(trifluoromethyl)thio]acetyl]amino]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-8-oxo-7-({2-[(trifluorométhyl)sulfanyl]acétyl}amino)-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Cefazaflur [INN] [Wiki]
(6R,7R)-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[2-(trifluoromethylsulfanyl)ethanoylamino]-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

97I0692RNT [DBID]
UNII:97I0692RNT [DBID]
UNII-97I0692RNT [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.780
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 77.0±7.0 dyne/cm
Molar Volume: 242.5±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-012 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):  47.29
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0671e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -17.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4961
   Biowin2 (Non-Linear Model)     :   0.0350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9027  (months      )
   Biowin4 (Primary Survey Model) :   3.6910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (Koawin est  ): 17.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  9.75E+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 = 117.6385 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 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    :  1.255E+004
      Log Koc:  4.099 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+016  hours   (7.308E+014 days)
    Half-Life from Model Lake : 1.913E+017  hours   (7.973E+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       1.27e-006       1.38         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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