ChemSpider 2D Image | N-Allyl-2,1,3-benzothiadiazole-5-sulfonamide | C9H9N3O2S2

N-Allyl-2,1,3-benzothiadiazole-5-sulfonamide

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID1687961

More details:

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

2,1,3-Benzothiadiazole-5-sulfonamide, N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2,1,3-benzothiadiazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-Allyl-2,1,3-benzothiadiazole-5-sulfonamide [ACD/IUPAC Name]
N-Allyl-2,1,3-benzothiadiazole-5-sulfonamide [French] [ACD/IUPAC Name]
419542-29-3 [RN]
Benzo[1,2,5]thiadiazole-5-sulfonic acid allylamide
N-PROP-2-ENYL-2,1,3-BENZOTHIADIAZOLE-5-SULFONAMIDE

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

BAS 01964464 [DBID]
MLS000107770 [DBID]
SMR000103734 [DBID]
ZINC02913967 [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: 407.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.3±29.3 °C
Index of Refraction: 1.640
Molar Refractivity: 64.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.53
ACD/KOC (pH 5.5): 236.40
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.25
ACD/KOC (pH 7.4): 231.70
Polar Surface Area: 109 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 178.2±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  2872
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2303.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -6.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.3505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0452
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3552
 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):  0.000571 Pa (4.28E-006 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00526 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4828 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.5
      Log Koc:  2.692 

 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 = 0.099 (BCF = 1.256)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+005  hours   (8920 days)
    Half-Life from Model Lake : 2.336E+006  hours   (9.731E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.059           5.38         1000       
   Water     41.3            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 962 hr

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