5-HYDROXYMETHYL FLUCLOXACILLIN

Molecular FormulaC₁₉H₁₇ClFN₃O₆S
Average mass469.871 Da
Monoisotopic mass469.051056 Da
ChemSpider ID58256

- 3 of 3 defined stereocentres

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Names and Synonyms

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

(2S,5R,6R)-6-({[3-(2-Chlor-6-fluorphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]

(2S,5R,6R)-6-({[3-(2-Chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]

5-HYDROXYMETHYL FLUCLOXACILLIN

75524-31-1 [RN]

Acide (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophényl)-5-(hydroxyméthyl)-1,2-oxazol-4-yl]carbonyl}amino)-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]

(2S,5R,6R)-6-[3-(2-CHLORO-6-FLUOROPHENYL)-5-(HYDROXYMETHYL)-1,2-OXAZOLE-4-AMIDO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2α,5α,6β))-

5-HYDROXY METHYL FLUCLOXACILLIN

5-HYDROXYMETHYL FLUCLOXACILLINDISCONTINUED

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.7±0.1 g/cm³
Boiling Point:	737.9±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	113.0±3.0 kJ/mol
Flash Point:	400.0±32.9 °C
Index of Refraction:	1.693
Molar Refractivity:	107.8±0.4 cm³
#H bond acceptors:	9
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	0.95
ACD/LogD (pH 5.5):	-1.13
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.82
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	158 Å²
Polarizability:	42.7±0.5 10^-24cm³
Surface Tension:	86.7±5.0 dyne/cm
Molar Volume:	281.0±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) =  1.95
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-020  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  13.9
       log Kow used: 2.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0153e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -19.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0008
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7513  (months      )
   Biowin4 (Primary Survey Model) :   3.7904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0511
 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):  6.75E-015 Pa (5.06E-017 mm Hg)
  Log Koa (Koawin est  ): 21.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+008 
       Octanol/air (Koa) model:  1.27E+009 
   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 =  77.9009 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  526.2
      Log Koc:  2.721 

 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: 2.23 (expkow database)

 Volatilization from Water:
    Henry LC:  8.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+018  hours   (6.569E+016 days)
    Half-Life from Model Lake :  1.72E+019  hours   (7.166E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000219        3.3          1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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5-HYDROXYMETHYL FLUCLOXACILLIN

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