ChemSpider 2D Image | 5,7-Dimethyl-3-phenyl-6,7-dihydropyrazolo[3,4-c][1,2,5]thiadiazine 2,2-dioxide | C12H12N4O2S

5,7-Dimethyl-3-phenyl-6,7-dihydropyrazolo[3,4-c][1,2,5]thiadiazine 2,2-dioxide

  • Molecular FormulaC12H12N4O2S
  • Average mass276.314 Da
  • Monoisotopic mass276.068085 Da
  • ChemSpider ID10551654

More details:

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

2,2-Dioxyde de 5,7-diméthyl-3-phényl-6,7-dihydropyrazolo[3,4-c][1,2,5]thiadiazine [French] [ACD/IUPAC Name]
5,7-Dimethyl-3-phenyl-6,7-dihydropyrazolo[3,4-c][1,2,5]thiadiazin-2,2-dioxid [German] [ACD/IUPAC Name]
5,7-Dimethyl-3-phenyl-6,7-dihydropyrazolo[3,4-c][1,2,5]thiadiazine 2,2-dioxide [ACD/IUPAC Name]
Pyrazolo[3,4-c][1,2,5]thiadiazine, 6,7-dihydro-5,7-dimethyl-3-phenyl-, 2,2-dioxide [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±24.0 °C
Index of Refraction: 1.721
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.13
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.22
Polar Surface Area: 83 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 183.8±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  7240
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7441
   Biowin2 (Non-Linear Model)     :   0.7077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.0803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2966 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+004
      Log Koc:  4.130 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.576E+007  hours   (2.74E+006 days)
    Half-Life from Model Lake : 7.174E+008  hours   (2.989E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000379        2.16         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


Advertisement