ChemSpider 2D Image | (3S)-3-Benzyl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide | C14H14ClN3O4S2

(3S)-3-Benzyl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

  • Molecular FormulaC14H14ClN3O4S2
  • Average mass387.862 Da
  • Monoisotopic mass387.011414 Da
  • ChemSpider ID2497269

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S) 1,1-Dioxyde de 3-benzyl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
(3S)-3-Benzyl-6-chlor-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
(3S)-3-Benzyl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(phenylmethyl)-, 1,1-dioxide, (3S)- [ACD/Index Name]

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

NCGC00014617 [DBID]
NCIStruc1_001778 [DBID]
NCIStruc2_001357 [DBID]
NSC-263220 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.6±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 111.90
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 108.12
Polar Surface Area: 135 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 254.1±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) =  1.50
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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):  51.98
       log Kow used: 0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -10.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3295
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9477  (months      )
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5790
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3762
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7480 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5432
      Log Koc:  3.735 

 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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  4.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+009  hours   (1.022E+008 days)
    Half-Life from Model Lake : 2.676E+010  hours   (1.115E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0136          1.2          1000       
   Water     45.3            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.13e+003 hr

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