ChemSpider 2D Image | 6047 | C20H21N3O7S

6047

  • Molecular FormulaC20H21N3O7S
  • Average mass447.462 Da
  • Monoisotopic mass447.110016 Da
  • ChemSpider ID2091

More details:



Featured data source



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

(±)-4-(1-Hydroxyethoxy)-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide ethyl carbonate (ester) 1,1-dioxide
0PV32JZB1J
6047
99464-64-9 [RN]
ampiroxicam
AMPIROXICAM, (R)-
AMPIROXICAM, (S)-
Carbonate d'éthyle et de 1-{[2-méthyl-1,1-dioxydo-3-(2-pyridinylcarbamoyl)-2H-1,2-benzothiazin-4-yl]oxy}éthyle [French] [ACD/IUPAC Name]
Carbonic acid, ethyl 1-[[2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl]oxy]ethyl ester [ACD/Index Name]
Ethyl 1-{[2-methyl-1,1-dioxido-3-(2-pyridinylcarbamoyl)-2H-1,2-benzothiazin-4-yl]oxy}ethyl carbonate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1DBL4J933C [DBID]
BRN 5184713 [DBID]
CP 65703 [DBID]
CP-65703 [DBID]
D01397 [DBID]
XX6I4ACG7V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. ChEBI CHEBI:31210
    • Bio Activity:

      Ampiroxicam(CP65703) is a nonselective cyclooxygenase inhibitor uesd as anti-inflammatory drug. MedChem Express
      Ampiroxicam(CP65703) is a nonselective cyclooxygenase inhibitor uesd as anti-inflammatory drug.; Target: COX; Ampiroxicam is a non-steroidal anti-inflammatory drug. MedChem Express HY-17484
      COX MedChem Express HY-17484
      Immunology/Inflammation MedChem Express HY-17484
      Immunology/Inflammation; MedChem Express HY-17484

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.99
ACD/KOC (pH 5.5): 503.65
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.45
ACD/KOC (pH 7.4): 509.14
Polar Surface Area: 133 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 309.6±5.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-011 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):  3.741
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15814 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2427
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9333  (months      )
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4587
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4900
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 19.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5448 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1845
      Log Koc:  3.266 

 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 = 1.659 (BCF = 45.59)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.975E+014  hours   (3.739E+013 days)
    Half-Life from Model Lake : 9.791E+015  hours   (4.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       9.65e-007       1.62         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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