Carprofen C15H12ClNO2 structure

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Molecular Formula C15H12ClNO2
Average mass 273.714 Da
Density 1.4±0.1 g/cm3
Boiling Point 509.1±35.0 °C at 760 mmHg
Flash Point 261.7±25.9 °C
Molar Refractivity 77.0±0.3 cm3
Polarizability 30.5±0.5 10-24cm3
Surface Tension 65.1±3.0 dyne/cm
Molar Volume 192.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      197.5 °C Jean-Claude Bradley Open Melting Point Dataset 16345, 22089
      187 °C Biosynth Q-200801
    • Experimental LogP:

      4.035 Vitas-M STK711093
    • Experimental Flash Point:

      261 °C Biosynth Q-200801
    • Experimental Gravity:

      261 g/mL Biosynth Q-200801
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B1227
  • Miscellaneous
    • Safety:

      Danger Biosynth Q-200801
      GHS06 Biosynth Q-200801
      H301 Biosynth Q-200801
      H301 Abblis Chemicals AB2000760
      P301+P310 Biosynth Q-200801
    • Target Organs:

      COX inhibitor TargetMol T1325
    • Compound Source:

      synthetic Microsource
      [01502006]
    • Bio Activity:

      Antipyretic; Zerenex Molecular
      [ZBioX-0658]
      Carprofen reduces inflammation by inhibition of COX-2 and other sources of inflammatory prostaglandins, does not interfere with COX-1 activity. MedChem Express
      Carprofen reduces inflammation by inhibition of COX-2 and other sources of inflammatory prostaglandins, does not interfere with COX-1 activity.; Target: COX-2; Carprofen is a non-steroidal anti-inflammatory drug that veterinarians prescribe as a supportive treatment for various conditions. MedChem Express HY-B1227
      Carprofen reduces inflammation by inhibition of COX-2 and other sources of inflammatory prostaglandins, does not interfere with COX-1 activity.;Target: COX-2Carprofen is a non-steroidal anti-inflammatory drug that veterinarians prescribe as a supportive treatment for various conditions. Carprofen provides day-to-day treatment for pain and inflammation from arthritis in geriatric dogs, joint pain, osteoarthritis, hip dysplasia, and other forms of joint deterioration. Carprofen is also used to relieve short-term post-operative pain, inflammation, and swelling after spaying, neutering, and other procedures. MedChem Express HY-B1227
      COX MedChem Express HY-B1227
      Immunology/Inflammation MedChem Express HY-B1227
      Immunology/Inflammation; MedChem Express HY-B1227
      Neuroscience TargetMol T1325
      Prostaglandin G/H synthase TargetMol T1325

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.7±25.9 °C
Index of Refraction: 1.732
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 210.13
ACD/KOC (pH 5.5): 1012.46
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 16.77
Polar Surface Area: 53 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 192.6±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) = 3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 457.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 192.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method)
 Subcooled liquid VP: 3.19E-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): 2.196
 log Kow used: 3.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3285 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 : 6.98E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.73 (KowWin est)
 Log Kaw used: -10.545 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.275
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5622
 Biowin2 (Non-Linear Model) : 0.1580
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6774 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6045 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1251
 Biowin6 (MITI Non-Linear Model): 0.0305
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1129
 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): 4.25E-005 Pa (3.19E-007 mm Hg)
 Log Koa (Koawin est ): 14.275
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0705 
 Octanol/air (Koa) model: 46.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.718 
 Mackay model : 0.849 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.7725 E-12 cm3/molecule-sec
 Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.916 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4885
 Log Koc: 3.689 

 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: 3.73 (estimated)

 Volatilization from Water:
 Henry LC: 6.98E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.388E+009 hours (5.782E+007 days)
 Half-Life from Model Lake : 1.514E+010 hours (6.308E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 19.41 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.17 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 2.33e-005 7.83 1000 
 Water 11.3 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 1.41 8.1e+003 0 
 Persistence Time: 1.86e+003 hr




 

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