ChemSpider 2D Image | cyclopenthiazide | C13H18ClN3O4S2

cyclopenthiazide

  • Molecular FormulaC13H18ClN3O4S2
  • Average mass379.883 Da
  • Monoisotopic mass379.042725 Da
  • ChemSpider ID2801

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1,1-Dioxyde de 6-chloro-3-(cyclopentylméthyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
212-012-5 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
3-Cyclopentylmethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-Dioxide
6-Chlor-3-(cyclopentylmethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-Chloro-3-cyclopentylmethyl-3,4-dihydro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-Dioxide
742-20-1 [RN]
96783-05-0 [RN]
96783-06-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1230 [DBID]
866GEV195O [DBID]
T7817XC41U [DBID]
UNII:866GEV195O [DBID]
UNII:T7817XC41U [DBID]
UNII:VX4S2N85F5 [DBID]
VX4S2N85F5 [DBID]
AIDS126388 [DBID]
AIDS-126388 [DBID]
BRN 0630346 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 605.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.1±34.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.43
    ACD/KOC (pH 5.5): 160.04
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.16
    ACD/KOC (pH 7.4): 154.98
    Polar Surface Area: 135 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 258.1±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) =  2.07
        Log Kow (Exper. database match) =  1.27
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.07E-012  (Modified Grain method)
        MP  (exp database):  238 deg C
        Subcooled liquid VP: 1.61E-009 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):  29.82
           log Kow used: 1.27 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  369.51 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.353E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.27  (exp database)
      Log Kaw used:  -9.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.633
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1505
       Biowin2 (Non-Linear Model)     :   0.0018
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0181  (months      )
       Biowin4 (Primary Survey Model) :   3.0259  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3999
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4100
     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):  2.15E-007 Pa (1.61E-009 mm Hg)
      Log Koa (Koawin est  ): 10.633
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  14 
           Octanol/air (Koa) model:  0.0105 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.458 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 215.0950 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.597 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  2945
          Log Koc:  3.469 
    
     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 = 0.278 (BCF = 1.896)
           log Kow used: 1.27 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.077E+008  hours   (4.486E+006 days)
        Half-Life from Model Lake : 1.174E+009  hours   (4.893E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       0.0385          1.19         1000       
       Water     43.1            1.44e+003    1000       
       Soil      56.8            2.88e+003    1000       
       Sediment  0.0996          1.3e+004     0          
         Persistence Time: 998 hr
    
    
    
    
                        

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