ChemSpider 2D Image | 5-(4-Methoxyphenyl)-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide | C11H10N2O5S

5-(4-Methoxyphenyl)-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide

  • Molecular FormulaC11H10N2O5S
  • Average mass282.272 Da
  • Monoisotopic mass282.031036 Da
  • ChemSpider ID21266307

More details:

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

1011397-44-6 [RN]
2H-1,2,6-Thiadiazine-3-carboxylic acid, 5-(4-methoxyphenyl)-, 1,1-dioxide [ACD/Index Name]
5-(4-Methoxyphenyl)-2H-1,2,6-thiadiazin-3-carbonsäure-1,1-dioxid [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide [ACD/IUPAC Name]
Acide 1,1-dioxyde de 5-(4-méthoxyphényl)-2H-1,2,6-thiadiazine-3-carboxylique [French] [ACD/IUPAC Name]
5-(4-methoxyphenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylic acid
5-(4-methoxyphenyl)-1,1-dioxo-2H-1λ6,2,6-thiadiazine-3-carboxylic acid
MFCD09473379

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 485.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 247.6±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 66.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): -3.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 182.6±7.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  320.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.363 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 :   1.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6661
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.0904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3962 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.59
      Log Koc:  1.942 

 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: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.375E+007  hours   (2.24E+006 days)
    Half-Life from Model Lake : 5.864E+008  hours   (2.443E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00246         5.46         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 747 hr

    Click to predict properties on the Chemicalize site


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