ChemSpider 2D Image | Oxacillin Related Compound C | C11H9NO3

Oxacillin Related Compound C

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID13704

More details:

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

1136-45-4 [RN]
214-497-9 [EINECS]
3-Phenyl-5-methylisoxazol-4-carbonsaeure [German]
4-27-00-04087 [Beilstein]
4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- [ACD/Index Name]
5-Methyl-3-phenyl-1,2-oxazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Methyl-3-phenyl-1,2-oxazole-4-carboxylic acid [ACD/IUPAC Name]
5-methyl-3-phenyl-4-isoxazolecarboxylic acid
5-methyl-3-phenylisoxazole-4-carboxylic acid
Acide 5-méthyl-3-phényl-1,2-oxazole-4-carboxylique [French] [ACD/IUPAC Name]
More...

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

MFCD00003153 [DBID]
134198_ALDRICH [DBID]
AQ-360/40723605 [DBID]
BAS 00532226 [DBID]
BR-29789 [DBID]
BRN 0164939 [DBID]
CBDivE_008536 [DBID]
CCRIS 4693 [DBID]
Jsp001049 [DBID]
NSC 76870 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 174.5±26.5 °C
Index of Refraction: 1.579
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 159.5±3.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-006  (Modified Grain method)
    Subcooled liquid VP: 6.11E-005 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):  370.5
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.23 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 :   9.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0104
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5671
   Biowin6 (MITI Non-Linear Model):   0.5031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4709
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00815 Pa (6.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1434 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.9
      Log Koc:  2.700 

 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: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.631E+006  hours   (3.596E+005 days)
    Half-Life from Model Lake : 9.415E+007  hours   (3.923E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00179         19.5         1000       
   Water     19.2            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 746 hr

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