ChemSpider 2D Image | benzolamide | C8H8N4O4S3

benzolamide

  • Molecular FormulaC8H8N4O4S3
  • Average mass320.368 Da
  • Monoisotopic mass319.970764 Da
  • ChemSpider ID17747

More details:






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

1,3,4-Thiadiazole-2-sulfonamide, 5-((phenylsulfonyl)amino)-
1,3,4-Thiadiazole-2-sulfonamide, 5-[(phenylsulfonyl)amino]- [ACD/Index Name]
3368-13-6 [RN]
5-[(Phenylsulfonyl)amino]-1,3,4-thiadiazol-2-sulfonamid [German] [ACD/IUPAC Name]
5-[(Phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide [ACD/IUPAC Name]
5-[(Phénylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide [French] [ACD/IUPAC Name]
benzolamide
1,3,4-Thiadiazole-2-sulfonamide, 5-benzenesulfonamido- (6CI)
2-(Phenylsulfonylamino)-1,3,4-thiadiazole-5-sulfonamide
2-Benzenesulfonamido-1,3,4-thiadiazole-5-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FC5AAH89R5 [DBID]
CL 11366 [DBID]
UNII:FC5AAH89R5 [DBID]
UNII-FC5AAH89R5 [DBID]
W 1803 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 585.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±25.4 °C
Index of Refraction: 1.690
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 183.4±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  7409
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -12.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.5643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1998
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 12.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1169 E-12 cm3/molecule-sec
      Half-Life =     9.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.921 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    :  56.82
      Log Koc:  1.755 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+011  hours   (8.27E+009 days)
    Half-Life from Model Lake : 2.165E+012  hours   (9.021E+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       2.12e-005       230          1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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