ChemSpider 2D Image | Carprofen | C15H12ClNO2

Carprofen

  • Molecular FormulaC15H12ClNO2
  • Average mass273.714 Da
  • Monoisotopic mass273.055664 Da
  • ChemSpider ID2483

More details:



Featured data source



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

2-(6-Chlor-9H-carbazol-2-yl)propansäure [German] [ACD/IUPAC Name]
2-(6-Chloro-9H-carbazol-2-yl)propanoic acid [ACD/IUPAC Name]
258-712-4 [EINECS]
3980
53716-49-7 [RN]
9H-Carbazole-2-acetic acid, 6-chloro-α-methyl- [ACD/Index Name]
Acide 2-(6-chloro-9H-carbazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
carprofène [French] [INN]
carprofeno [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
33975_RIEDEL [DBID]
AIDS128787 [DBID]
AIDS-128787 [DBID]
BRN 0487098 [DBID]
C 5720 [DBID]
C-5720 [DBID]
CCRIS 3507 [DBID]
D03410 [DBID]
KBio3_001978 [DBID]
More...
  • Experimental Physico-chemical Properties
  • 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
    • Chemical Class:

      Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. ChEBI CHEBI:364453
    • 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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