ChemSpider 2D Image | Cefdinir | C14H13N5O5S2

Cefdinir

  • Molecular FormulaC14H13N5O5S2
  • Average mass395.414 Da
  • Monoisotopic mass395.035797 Da
  • ChemSpider ID5291705
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German]
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-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-(hydroxyimino)acetyl]amino}-8-oxo-3-vinyl-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-(hydroxyimino)acetyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
[6R-[6a,7b(Z)]]-7-[[(2-Amino-4-thiazolyl)(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-, (6R,7R)- [ACD/Index Name]
6408
91832-40-5 [RN]
acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acétyl]amino}-3-éthényl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French]
Acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acétyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61G2M33IGF [DBID]
BMY 28488 [DBID]
C08110 [DBID]
CI 983 [DBID]
CI-983 [DBID]
D00917 [DBID]
FK 482 [DBID]
FK-482 [DBID]
FR-80482 [DBID]
PD-134393 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J01DD15 Wikidata Q1453445
    • Target Organs:

      Antibiotic TargetMol T0133
    • Chemical Class:

      A cephalosporin compound having 7<stereo>beta</stereo>-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. ChEBI CHEBI:3485
    • Compound Source:

      semisynthetic; CL-983, FK-482 Microsource [01505208]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0136
      Anti-infection MedChem Express HY-B0136
      Anti-infection; MedChem Express HY-B0136
      Cefdinir (Omnicef) is a semi-synthetic, broad-spectrum antibiotic, which is proved to be effective for common bacterial infections of the ear, sinus, throat, and skin. MedChem Express
      Cefdinir (Omnicef) is a semi-synthetic, broad-spectrum antibiotic, which is proved to be effective for common bacterial infections of the ear, sinus, throat, and skin.; Target: Antibacterial; Cefdinir is a third generation oral cephalosporin antibiotic. MedChem Express HY-B0136
      Cefdinir (Omnicef) is a semi-synthetic, broad-spectrum antibiotic, which is proved to be effective for common bacterial infections of the ear, sinus, throat, and skin.;Target: AntibacterialCefdinir is a third generation oral cephalosporin antibiotic. Cefdinir (Omnicef) is a semi-synthetic, broad-spectrum antibiotic in the third generation of the cephalosporin class, which is proved to be effective for common bacterial infections of the ear, sinus, throat, and skin. It can be used to treat infections caused by several Gram-negative and Gram-positive bacteria. It is available in US as Omnicef by Abbott Laboratories and in India as Cednir by Abbott, Kefnir by Glenmark and Cefdiel by Ranbaxy. As of 2008, cefdinir was the highest-selling cephalosporin antibiotic in the United States, with more than US$585 million in retail sales of its generic versions alone.Cefdinir, a new oral 2-amino-5-thiazolyl cephalosporin, inhibited the luminol-amplified chemiluminescence (LACL) response of hum MedChem Express HY-B0136
      Microbiology & Virology TargetMol T0133
      PBPs;MPO TargetMol T0133

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: 1.862
Molar Refractivity: 94.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 94.7±7.0 dyne/cm
Molar Volume: 208.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-020  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  180.1
       log Kow used: 1.47 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.898E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -21.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.8194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1161
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7478
 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):  6.49E-015 Pa (4.87E-017 mm Hg)
  Log Koa (Koawin est  ): 23.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+008 
       Octanol/air (Koa) model:  5.42E+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 = 135.7619 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  483.8
      Log Koc:  2.685 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.56E+020  hours   (1.483E+019 days)
    Half-Life from Model Lake : 3.884E+021  hours   (1.618E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.67e-006       1.39         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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