ChemSpider 2D Image | SPA-S 510 | C24H19N3O5S

SPA-S 510

  • Molecular FormulaC24H19N3O5S
  • Average mass461.490 Da
  • Monoisotopic mass461.104553 Da
  • ChemSpider ID4940766

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de 2-méthyl-1,1-dioxydo-3-(2-pyridinylcarbamoyl)-2H-1,2-benzothiazin-4-yle [French] [ACD/IUPAC Name]
2-Methyl-1,1-dioxido-3-(2-pyridinylcarbamoyl)-2H-1,2-benzothiazin-4-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
2-Methyl-1,1-dioxido-3-(2-pyridinylcarbamoyl)-2H-1,2-benzothiazin-4-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-1,2-benzothiazin-4-yl (2E)-3-phenylprop-2-enoate
2-Propenoic acid, 3-phenyl-, 2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl ester, (2E)- [ACD/Index Name]
3-Phenyl-2-propenoic Acid 2-Methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl Ester S,S-Dioxide
4-Hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide Cinnamate (Ester)
7E8Q32N75N
87234-24-0 [RN]
piroxicam cinnamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.91
ACD/KOC (pH 5.5): 1334.95
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.70
ACD/KOC (pH 7.4): 1349.50
Polar Surface Area: 114 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 316.6±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.06211
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.388 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -16.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1043
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1679
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 21.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  1.48E+009 
   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 =  54.4246 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.0846 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.044E+005
      Log Koc:  5.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.184 (BCF = 1526)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+015  hours   (1.178E+014 days)
    Half-Life from Model Lake : 3.083E+016  hours   (1.285E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.74e-006       3.06         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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