ChemSpider 2D Image | 4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]-2,1,3-benzothiadiazole | C12H15N3O3S2

4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]-2,1,3-benzothiadiazole

  • Molecular FormulaC12H15N3O3S2
  • Average mass313.396 Da
  • Monoisotopic mass313.055481 Da
  • ChemSpider ID2215706

More details:

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

2,1,3-Benzothiadiazole, 4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]- [ACD/Index Name]
4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4-[(2,6-Dimethyl-4-morpholinyl)sulfonyl]-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4-[(2,6-Diméthyl-4-morpholinyl)sulfonyl]-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,6-dimethylmorpholine
4-(2,6-Dimethyl-morpholine-4-sulfonyl)-benzo[1,2,5]thiadiazole
4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-2,1,3-benzothiadiazole
4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzo[c]1,2,5-thiadiazole
588698-03-7 [RN]
MFCD03944874

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

BAS 05209840 [DBID]
ChemDiv2_005572 [DBID]
EU-0054636 [DBID]
MLS000123594 [DBID]
SMR000124158 [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: 464.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.70
    ACD/KOC (pH 5.5): 238.34
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.70
    ACD/KOC (pH 7.4): 238.34
    Polar Surface Area: 109 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 225.8±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  1920
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3748.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2510
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1289
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0277
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 9.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.000482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.0371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3108 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.7
      Log Koc:  2.287 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+007  hours   (4.896E+005 days)
    Half-Life from Model Lake : 1.282E+008  hours   (5.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00485         4.91         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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