ChemSpider 2D Image | Mebutizide | C13H20ClN3O4S2

Mebutizide

  • Molecular FormulaC13H20ClN3O4S2
  • Average mass381.899 Da
  • Monoisotopic mass381.058380 Da
  • ChemSpider ID64712

More details:

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

1,1-Dioxyde de 6-chloro-3-(3-méthyl-2-pentanyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
222-660-0 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(1,2-dimethylbutyl)-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
3568-00-1 [RN]
6-Chlor-3-(3-methyl-2-pentanyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-3-(1,2-dimethylbutyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide
6-Chloro-3-(3-methyl-2-pentanyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-Chloro-3-(3-methylpentan-2-yl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
mebutizida [Spanish] [INN]
Mebutizide [INN] [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 567.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.87
ACD/KOC (pH 5.5): 166.00
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 159.36
Polar Surface Area: 135 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 277.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  5.608
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1496
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.0230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5973
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5398
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 11.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  0.0322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2748 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2316
      Log Koc:  3.365 

 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 = 0.921 (BCF = 8.338)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+007  hours   (1.986E+006 days)
    Half-Life from Model Lake : 5.201E+008  hours   (2.167E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0229          1.19         1000       
   Water     23.9            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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