ChemSpider 2D Image | N-{5-[(2-Methyl-2-propanyl)sulfamoyl]-1,3,4-thiadiazol-2-yl}acetamide | C8H14N4O3S2

N-{5-[(2-Methyl-2-propanyl)sulfamoyl]-1,3,4-thiadiazol-2-yl}acetamide

  • Molecular FormulaC8H14N4O3S2
  • Average mass278.352 Da
  • Monoisotopic mass278.050720 Da
  • ChemSpider ID140226

More details:

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

Acetamide, N-[5-[[(1,1-dimethylethyl)amino]sulfonyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-{5-[(2-Methyl-2-propanyl)sulfamoyl]-1,3,4-thiadiazol-2-yl}acetamid [German] [ACD/IUPAC Name]
N-{5-[(2-Methyl-2-propanyl)sulfamoyl]-1,3,4-thiadiazol-2-yl}acetamide [ACD/IUPAC Name]
N-{5-[(2-Méthyl-2-propanyl)sulfamoyl]-1,3,4-thiadiazol-2-yl}acétamide [French] [ACD/IUPAC Name]
13018-60-5 [RN]
2-Acetamido-1,3,4-thiadiazole-5-(N-t-butylsulfonamide)
2-Acetamino-1,3,4-thiadiazole-5-(N-t-butyl)sulfonamide
Acetamide, N-(5-(((1,1-dimethylethyl)amino)sulfonyl)-1,3,4-thiadiazol-2-yl)-
ACETAMIDE,N-[5-[[(1,1-DIMETHYLETHYL)AMINO]SULFONYL]-1,3,4-THIADIAZOL-2-YL]-
Acetamido thiadiazole butyl sulfonamide
More...

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

Cl 13850 [DBID]
Cl-13850 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 153.63
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 4.88
ACD/KOC (pH 7.4): 93.85
Polar Surface Area: 138 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 198.6±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-010  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  1838
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1462e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -13.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.5061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0800
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3843
 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):  7.52E-006 Pa (5.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3038 E-12 cm3/molecule-sec
      Half-Life =     8.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.22
      Log Koc:  1.087 

 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 = 0.157 (BCF = 1.434)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+012  hours   (5.661E+010 days)
    Half-Life from Model Lake : 1.482E+013  hours   (6.175E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.04e-007       197          1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement