ChemSpider 2D Image | 7-Chloro-3-(4-methyl-1-piperazinyl)-2H-1,2,4-benzothiadiazine-1,1-dioxide | C12H15ClN4O2S

7-Chloro-3-(4-methyl-1-piperazinyl)-2H-1,2,4-benzothiadiazine-1,1-dioxide

  • Molecular FormulaC12H15ClN4O2S
  • Average mass314.791 Da
  • Monoisotopic mass314.060425 Da
  • ChemSpider ID39318

More details:

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

1,1-Dioxyde de 7-chloro-3-(4-méthyl-1-pipérazinyl)-4H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine, 7-chloro-3-(4-methyl-1-piperazinyl)-, 1,1-dioxide
4H-1,2,4-Benzothiadiazine, 7-chloro-3-(4-methyl-1-piperazinyl)-, 1,1-dioxide [ACD/Index Name]
59943-31-6 [RN]
7-Chlor-3-(4-methyl-1-piperazinyl)-4H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
7-Chloro-3-(4-methyl-1-piperazinyl)-2H-1,2,4-benzothiadiazine-1,1-dioxide
7-Chloro-3-(4-methyl-1-piperazinyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
7-Chloro-3-(4-methyl-1-piperazinyl)-4H-1,2,4-benzothiadiazine-1,1-dioxide
7-CHLORO-3-(4-METHYL-(PIPERAZIN-1-YL))-4H-1,2,4-BENZOTHIADIAZINE-1,1-DIOXIDE
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DU 717 [DBID]
DU-717 [DBID]
NSC 292806 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 483.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.3±31.5 °C
    Index of Refraction: 1.713
    Molar Refractivity: 78.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.46
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.84
    ACD/KOC (pH 7.4): 53.27
    Polar Surface Area: 73 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 200.0±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  1085
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2810
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0755  (months      )
   Biowin4 (Primary Survey Model) :   3.0050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2102
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0336
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 11.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  0.0485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.5137 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.408 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3466
      Log Koc:  3.540 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+010  hours   (8.797E+008 days)
    Half-Life from Model Lake : 2.303E+011  hours   (9.597E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.85e-005       0.807        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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