ChemSpider 2D Image | Zaltoprofen | C17H14O3S


  • Molecular FormulaC17H14O3S
  • Average mass298.356 Da
  • Monoisotopic mass298.066376 Da
  • ChemSpider ID5518

More details:

Featured data source

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

(±)-10,11-Dihydro-a-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid
(±)-2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid
2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid [ACD/IUPAC Name]
2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propansäure [German] [ACD/IUPAC Name]
277-973-5 [EINECS]
74711-43-6 [RN]
Acide 2-(10-oxo-10,11-dihydrodibenzo[b,f]thiépin-2-yl)propanoïque [French] [ACD/IUPAC Name]
Dibenzo[b,f]thiepin-2-acetic acid, 10,11-dihydro-α-methyl-10-oxo- [ACD/Index Name]
Peon [Trade name]

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

CN 100 [DBID]
CN-100 [DBID]
D01547 [DBID]
ZC-102 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22110]
    • Safety:

      20/21/22 Novochemy [NC-22110]
      20/21/36/37/39 Novochemy [NC-22110]
      GHS07; GHS09 Novochemy [NC-22110]
      H304; H332 Novochemy [NC-22110]
      P332+P313; P305+P351+P338 Novochemy [NC-22110]
      R22 Novochemy [NC-22110]
      Warning Novochemy [NC-22110]
    • Bio Activity:

      COX MedChem Express HY-B0619
      Immunology/Inflammation MedChem Express HY-B0619
      Immunology/Inflammation; MedChem Express HY-B0619
      Zaltoprofen(CN100) is an inhibitor of COX for treatment of arthritis. MedChem Express, HY-B0619
      Zaltoprofen(CN100) is an inhibitor of COX for treatment of arthritis. ;Target: COXZaltoprofen, a preferential COX-2 inhibitor, exhibited a potent inhibitory action on the nociceptive responses induced by a retrograde infusion of bradykinin into the right common carotid artery in rats. Zaltoprofen had a moderate inhibitory effect compared with those of the above-mentioned NSAIDs. the inhibitory effect of zaltoprofen on bradykinin-induced nociceptive responses is not explainable by the inhibition of cyclooxygenase (COX). Zaltoprofen did not bind to B(1) and B(2) receptors in a radio-ligand binding assay. In the cultured dorsal root ganglion cells of mature mice, zaltoprofen completely inhibited the bradykinin-induced increase of [Ca(2+)](i), which was inhibited by B(2) antagonist D-Arg-[Hyp(3), Thi(5,8), D-Phe(7)]-bradykinin, but not by B(1) antagonist. [1]. MedChem Express HY-B0619

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.5±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 15.34
ACD/KOC (pH 5.5): 104.16
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 80 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 224.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1.465
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.463 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 :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7944
   Biowin2 (Non-Linear Model)     :   0.5290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3198
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7319 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  939.4
      Log Koc:  2.973 

 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: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+009  hours   (1.848E+008 days)
    Half-Life from Model Lake : 4.839E+010  hours   (2.016E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       9.69e-006       7.84         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr


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