ChemSpider 2D Image | Benoxaprofen | C16H12ClNO3

Benoxaprofen

  • Molecular FormulaC16H12ClNO3
  • Average mass301.724 Da
  • Monoisotopic mass301.050568 Da
  • ChemSpider ID36518

More details:






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

(±)-2-(4-Chlorophenyl)-a-methyl-5-benzoxazoleacetic Acid
(±)-benoxaprofen
17SZX404IM
2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid [ACD/IUPAC Name]
2-[2-(4-Chlorphenyl)-1,3-benzoxazol-5-yl]propansäure [German] [ACD/IUPAC Name]
257-069-7 [EINECS]
3896
5-benzoxazoleacetic acid, 2-(4-chlorophenyl)-a-methyl-
5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-α-methyl- [ACD/Index Name]
Acide 2-[2-(4-chlorophényl)-1,3-benzoxazol-5-yl]propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS128826 [DBID]
AIDS-128826 [DBID]
BRN 1085080 [DBID]
D03080 [DBID]
Lilly 90459 [DBID]
LRCL 3794 [DBID]
NSC 299582 [DBID]
NSC299582 [DBID]
U279R19UHO [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 446.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 223.6±24.6 °C
Index of Refraction: 1.639
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 81.52
ACD/KOC (pH 5.5): 472.10
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 7.52
Polar Surface Area: 63 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 221.5±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) =  3.98
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Jack,DB et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  51.95
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4906 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 :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5488
   Biowin2 (Non-Linear Model)     :   0.1119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0500
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2084
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7816 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.628E+004
      Log Koc:  4.212 

 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: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+009  hours   (9.947E+007 days)
    Half-Life from Model Lake : 2.604E+010  hours   (1.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.51e-005       15.3         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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