ChemSpider 2D Image | 4-Hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-2H-naphtho[2,1-e][1,2]thiazine-3-carboxamide 1,1-dioxide | C20H17N3O4S

4-Hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-2H-naphtho[2,1-e][1,2]thiazine-3-carboxamide 1,1-dioxide

  • Molecular FormulaC20H17N3O4S
  • Average mass395.432 Da
  • Monoisotopic mass395.093964 Da
  • ChemSpider ID15518656

More details:

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

1,1-Dioxyde de 4-hydroxy-2-méthyl-N-(4-méthyl-2-pyridinyl)-2H-naphto[2,1-e][1,2]thiazine-3-carboxamide [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-e]-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-, 1,1-dioxide [ACD/Index Name]
4-Hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-2H-naphtho[2,1-e][1,2]thiazin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-2H-naphtho[2,1-e][1,2]thiazine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
2H-Naphtho(2,1-e)-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)-, 1,1-dioxide
2H-Naphtho(2,1-e)-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(4-methyl-2-pyridyl)-, 1,1-dioxide
61764-15-6 [RN]
UH-A 46 XX

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: 1.736
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 71.27
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 108 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 262.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-018  (Modified Grain method)
    Subcooled liquid VP: 2.86E-015 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):  0.6941
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -17.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.5353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1420  (months      )
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0942
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2682
 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):  3.81E-013 Pa (2.86E-015 mm Hg)
  Log Koa (Koawin est  ): 22.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+006 
       Octanol/air (Koa) model:  3.84E+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 =  50.1144 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2759
      Log Koc:  3.441 

 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 = 2.612 (BCF = 408.9)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.732E+016  hours   (1.555E+015 days)
    Half-Life from Model Lake : 4.071E+017  hours   (1.696E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       9.01e-005       3.68         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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