ChemSpider 2D Image | 4-Methyl-7-[(4-methyl-1-piperazinyl)sulfonyl]-2,1,3-benzothiadiazole | C12H16N4O2S2

4-Methyl-7-[(4-methyl-1-piperazinyl)sulfonyl]-2,1,3-benzothiadiazole

  • Molecular FormulaC12H16N4O2S2
  • Average mass312.411 Da
  • Monoisotopic mass312.071472 Da
  • ChemSpider ID701101

More details:

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

2,1,3-Benzothiadiazole, 4-methyl-7-[(4-methyl-1-piperazinyl)sulfonyl]- [ACD/Index Name]
4-Methyl-7-[(4-methyl-1-piperazinyl)sulfonyl]-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4-Methyl-7-[(4-methyl-1-piperazinyl)sulfonyl]-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4-Méthyl-7-[(4-méthyl-1-pipérazinyl)sulfonyl]-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
4-Methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-2,1,3-benzothiadiazole
327981-44-2 [RN]
4-Methyl-7-(4-methyl-piperazine-1-sulfonyl)-benzo[1,2,5]thiadiazole
7-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
AC1LFDYL
AGN-PC-0JW9I6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00319002 [DBID]
EU-0079250 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 456.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 80.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 3.78
    ACD/KOC (pH 5.5): 72.46
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.02
    ACD/KOC (pH 7.4): 153.90
    Polar Surface Area: 103 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 222.2±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  3.692e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.676E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -10.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4482
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1791  (months      )
   Biowin4 (Primary Survey Model) :   3.0405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1649
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3610
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8142 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1541
      Log Koc:  3.188 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.422E+008  hours   (1.843E+007 days)
    Half-Life from Model Lake : 4.824E+009  hours   (2.01E+008 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       0.000145        2.28         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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