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Search term: MF = 'C_{10}H_{8}N_{2}O_{4}S'
ChemSpider 2D Image | 5-Phenyl-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide | C10H8N2O4S

5-Phenyl-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide

  • Molecular FormulaC10H8N2O4S
  • Average mass252.247 Da
  • Monoisotopic mass252.020477 Da
  • ChemSpider ID21266302

More details:

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

2H-1,2,6-Thiadiazine-3-carboxylic acid, 5-phenyl-, 1,1-dioxide [ACD/Index Name]
5-Phenyl-2H-1,2,6-thiadiazin-3-carbonsäure-1,1-dioxid [German] [ACD/IUPAC Name]
5-Phenyl-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide [ACD/IUPAC Name]
91445-62-4 [RN]
Acide 1,1-dioxyde de 5-phényl-2H-1,2,6-thiadiazine-3-carboxylique [French] [ACD/IUPAC Name]
1,1-dioxo-5-phenyl-2H-1,2,6-thiadiazine-3-carboxylic acid
1,1-dioxo-5-phenyl-2H-1λ6,2,6-thiadiazine-3-carboxylic acid
1,1-dioxo-5-phenyl-2H-1λ6,2,6-thiadiazine-3-carboxylic acid
1,1-dioxo-5-phenyl-2H-1λ6,2,6-thiadiazine-3-carboxylic acid
MFCD09473369

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 457.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 230.2±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 61.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): -3.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 68.5±7.0 dyne/cm
    Molar Volume: 160.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  555.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.31 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 :   3.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.605E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8282
   Biowin2 (Non-Linear Model)     :   0.8663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1902
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6904
 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):  9.32E-005 Pa (6.99E-007 mm Hg)
  Log Koa (Koawin est  ): 10.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.00445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0648 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.565 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): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.1
      Log Koc:  2.090 

 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: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+006  hours   (1.254E+005 days)
    Half-Life from Model Lake : 3.283E+007  hours   (1.368E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0144          10.4         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 736 hr

    Click to predict properties on the Chemicalize site


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