ChemSpider 2D Image | Oxaprozin | C18H15NO3

Oxaprozin

  • Molecular FormulaC18H15NO3
  • Average mass293.317 Da
  • Monoisotopic mass293.105194 Da
  • ChemSpider ID4453

More details:



Featured data source



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

21256-18-8 [RN]
2-Oxazolepropanoic acid, 4,5-diphenyl- [ACD/Index Name]
3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(4,5-Diphenyl-1,3-oxazol-2-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4,5-diphényl-1,3-oxazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
Daypro [Trade name]
Oxaprozin [BAN] [INN] [JAN] [JP15] [USAN] [Wiki]
Oxaprozina [Spanish] [INN]
Oxaprozine [French] [INN]
Oxaprozinum [Latin]
More...

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

AIDS128972 [DBID]
AIDS-128972 [DBID]
BRN 1083168 [DBID]
C07356 [DBID]
D00463 [DBID]
EU-0100944 [DBID]
KBio3_001916 [DBID]
KBioGR_001722 [DBID]
Lopac-O-9637 [DBID]
Maybridge1_008800 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 467.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.2±25.4 °C
Index of Refraction: 1.595
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 28.22
ACD/KOC (pH 5.5): 164.17
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.73
Polar Surface Area: 63 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 240.0±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) =  4.04
    Log Kow (Exper. database match) =  4.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  8.804
       log Kow used: 4.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5516 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 :   4.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.715E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (exp database)
  Log Kaw used:  -10.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0966
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4091
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4051 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.814E+004
      Log Koc:  4.581 

 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: 4.19 (expkow database)

 Volatilization from Water:
    Henry LC:  4.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.218E+009  hours   (9.243E+007 days)
    Half-Life from Model Lake :  2.42E+010  hours   (1.008E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       7.98e-005       13.9         1000       
   Water     15.4            360          1000       
   Soil      81.6            720          1000       
   Sediment  2.97            3.24e+003    0          
     Persistence Time: 805 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form