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Search term: MF = 'C_{11}H_{11}N_{3}O_{2}S_{2}'
ChemSpider 2D Image | N-(2-Methyl-3-butyn-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide | C11H11N3O2S2

N-(2-Methyl-3-butyn-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

  • Molecular FormulaC11H11N3O2S2
  • Average mass281.354 Da
  • Monoisotopic mass281.029266 Da
  • ChemSpider ID584661

More details:

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

2,1,3-Benzothiadiazole-4-sulfonamide, N-(1,1-dimethyl-2-propyn-1-yl)- [ACD/Index Name]
N-(2-Methyl-3-butin-2-yl)-2,1,3-benzothiadiazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Methyl-3-butyn-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide [ACD/IUPAC Name]
N-(2-Méthyl-3-butyn-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide [French] [ACD/IUPAC Name]
(benzo[2,3-c]1,2,5-thiadiazol-4-ylsulfonyl)(1,1-dimethylprop-2-ynyl)amine
Benzo[1,2,5]thiadiazole-4-sulfonic acid (1,1-dimethylprop-2-ynyl)amide
Benzo[1,2,5]thiadiazole-4-sulfonic acid (1,1-dimethyl-prop-2-ynyl)-amide
N-(1,1-dimethyl-2-propyn-1-yl)-2,1,3-benzothiadiazole-4-sulfonamide
N-(2-methylbut-3-yn-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

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

A2885/0121614 [DBID]
ZINC00032972 [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: 421.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±30.4 °C
Index of Refraction: 1.634
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.11
ACD/KOC (pH 5.5): 275.92
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 9.90
ACD/KOC (pH 7.4): 150.88
Polar Surface Area: 109 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 199.9±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  1286
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  998.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4297
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0564
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8311 E-12 cm3/molecule-sec
      Half-Life =     1.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 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 = 0.281 (BCF = 1.909)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.672E+005  hours   (3.197E+004 days)
    Half-Life from Model Lake :  8.37E+006  hours   (3.487E+005 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       0.0251          29           1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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