ChemSpider 2D Image | 3-[(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide | C14H16ClN3O4S2

3-[(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

  • Molecular FormulaC14H16ClN3O4S2
  • Average mass389.878 Da
  • Monoisotopic mass389.027069 Da
  • ChemSpider ID4535011
  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1,1-Dioxyde de 3-[(1S,4S)-bicyclo[2.2.1]hept-5-én-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
3-[(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-6-chlor-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
3-[(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
2259-96-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 627.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.98
ACD/KOC (pH 5.5): 125.16
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 119.10
Polar Surface Area: 135 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 248.0±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) =  1.74
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Yamazaki,M et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    MP  (exp database):  234 deg C
    Subcooled liquid VP: 8.56E-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):  6.797
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1458
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9960  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2641
 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):  1.14E-007 Pa (8.56E-010 mm Hg)
  Log Koa (Koawin est  ): 11.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  0.0982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.3521 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.485 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5321
      Log Koc:  3.726 

 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 = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  5.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+008  hours   (8.838E+006 days)
    Half-Life from Model Lake : 2.314E+009  hours   (9.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0169          0.562        1000       
   Water     28.8            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.24e+003 hr


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