ChemSpider 2D Image | 2-(5-Amino-1,3,4-thiadiazol-2-yl)-N-methylbenzenesulfonamide | C9H10N4O2S2

2-(5-Amino-1,3,4-thiadiazol-2-yl)-N-methylbenzenesulfonamide

  • Molecular FormulaC9H10N4O2S2
  • Average mass270.331 Da
  • Monoisotopic mass270.024506 Da
  • ChemSpider ID139586

More details:

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

2-(5-Amino-1,3,4-thiadiazol-2-yl)-N-methylbenzenesulfonamide [ACD/IUPAC Name]
2-(5-Amino-1,3,4-thiadiazol-2-yl)-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
2-(5-Amino-1,3,4-thiadiazol-2-yl)-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-methyl- [ACD/Index Name]
84597-71-7 [RN]
BENZENESULFONAMIDE,2-(5-AMINO-1,3,4- THIADIAZOL-2-YL)-N-METHYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 512.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.9±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.44
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.46
Polar Surface Area: 135 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 183.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.28E-008 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):  2.527e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3851
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2165
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  8.37E-006 Pa (6.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6890 E-12 cm3/molecule-sec
      Half-Life =     3.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.1
      Log Koc:  2.134 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+011  hours   (5.51E+009 days)
    Half-Life from Model Lake : 1.443E+012  hours   (6.01E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.05e-006       95.5         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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