ChemSpider 2D Image | Vedaprofen | C19H22O2

Vedaprofen

  • Molecular FormulaC19H22O2
  • Average mass282.377 Da
  • Monoisotopic mass282.161987 Da
  • ChemSpider ID65131

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

(±)-4-Cyclohexyl-a-methyl-1-naphthaleneacetic Acid
(±)-4-Cyclohexyl-a-methylnaphthalene-1-acetic Acid
(±)-vedaprofen
(RS)-vedaprofen
1-Naphthaleneacetic acid, 4-cyclohexyl-α-methyl- [ACD/Index Name]
2-(4-cyclohexyl-1-naphthalenyl)propanoic acid
2-(4-Cyclohexyl-1-naphthyl)propanoic acid [ACD/IUPAC Name]
2-(4-Cyclohexyl-1-naphthyl)propansäure [German] [ACD/IUPAC Name]
2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
275-196-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CERM 10202 [DBID]
D01874 [DBID]
PM 150 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of naphthalenes that is propionic acid in which one of the <locant>alpha</locant>-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. ChEBI CHEBI:32292, CHEBI:76284
      A racemate composed of equal amounts of (<stereo>R</stereo>)- and (<stereo>S</stereo>)-vedaprofen. Used for control of pain and inflammation particularly associated with chronic musculoskeletal disord ers and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. ChEBI CHEBI:32292, CHEBI:76284

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 362.5±15.2 °C
Index of Refraction: 1.603
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1099.49
ACD/KOC (pH 5.5): 3312.36
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 18.22
ACD/KOC (pH 7.4): 54.88
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 249.5±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  0.3978
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47136 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 :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.6891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.1146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3921
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8097 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.932E+004
      Log Koc:  4.286 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.556E+004  hours   (3565 days)
    Half-Life from Model Lake : 9.335E+005  hours   (3.889E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0936          3.48         1000       
   Water     7.97            360          1000       
   Soil      46.2            720          1000       
   Sediment  45.8            3.24e+003    0          
     Persistence Time: 1.02e+003 hr




                    

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