ChemSpider 2D Image | deacetylcephalothin | C14H14N2O5S2

deacetylcephalothin

  • Molecular FormulaC14H14N2O5S2
  • Average mass354.401 Da
  • Monoisotopic mass354.034424 Da
  • ChemSpider ID83968

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-(Hydroxymethyl)-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-(Hydroxymethyl)-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-(hydroxymethyl)-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5935-65-9 [RN]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-(hydroxyméthyl)-8-oxo-7-{[2-(2-thiényl)acétyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
deacetylcephalothin
(6R,7R)-3-(Hydroxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R-trans)-3-(Hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
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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: 804.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 122.6±3.0 kJ/mol
    Flash Point: 440.2±34.3 °C
    Index of Refraction: 1.727
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 160 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 90.7±5.0 dyne/cm
    Molar Volume: 214.8±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-017  (Modified Grain method)
    Subcooled liquid VP: 1.92E-014 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):  1505
       log Kow used: -0.85 (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:
       Thiophenes-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -16.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2852
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7573  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4033
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 16.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  3.16E+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 = 141.6988 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 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    :  16.58
      Log Koc:  1.220 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.113E+015  hours   (1.714E+014 days)
    Half-Life from Model Lake : 4.487E+016  hours   (1.869E+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       0.000556        1.22         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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