ChemSpider 2D Image | Cefalotin | C16H16N2O6S2

Cefalotin

  • Molecular FormulaC16H16N2O6S2
  • Average mass396.438 Da
  • Monoisotopic mass396.044983 Da
  • ChemSpider ID5802
  • defined stereocentres - 2 of 2 defined stereocentres


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Cefalotin [Wiki]
(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R-trans)-3-[(Acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbo
153-61-7 [RN]
200-394-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1477 [DBID]
Lilly 38253 [DBID]
R72LW146E6 [DBID]
AIDS007640 [DBID]
AIDS-007640 [DBID]
BRN 0945586 [DBID]
C07761 [DBID]
DivK1c_000097 [DBID]
HSDB 3024 [DBID]
KBio1_000097 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 757.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.8±3.0 kJ/mol
    Flash Point: 411.8±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 95.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): -2.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 167 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 78.1±5.0 dyne/cm
    Molar Volume: 252.8±5.0 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) =  0.16
        Log Kow (Exper. database match) =  0.00
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  633.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  275.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.94E-013  (Modified Grain method)
        MP  (exp database):  160-160.5 deg C
        Subcooled liquid VP: 9.56E-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):  157.8
           log Kow used: 0.00 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1724e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
           Thiophenes-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.74E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.302E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.00  (exp database)
      Log Kaw used:  -15.148  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.148
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2807
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6446  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.2326  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3743
       Biowin6 (MITI Non-Linear Model):   0.0520
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4438
     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):  1.27E-009 Pa (9.56E-012 mm Hg)
      Log Koa (Koawin est  ): 15.148
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.35E+003 
           Octanol/air (Koa) model:  345 
       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 = 139.8264 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.918 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    :  141.5
          Log Koc:  2.151 
    
     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: 0.00 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   6.7E+013  hours   (2.792E+012 days)
        Half-Life from Model Lake : 7.309E+014  hours   (3.045E+013 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       1.86e-006       1.23         1000       
       Water     45.8            900          1000       
       Soil      54.1            1.8e+003     1000       
       Sediment  0.0887          8.1e+003     0          
         Persistence Time: 982 hr
    
    
    
    
                        

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