ChemSpider 2D Image | 5-({[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalate | C13H9N3O5S2

5-({[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalate

  • Molecular FormulaC13H9N3O5S2
  • Average mass351.359 Da
  • Monoisotopic mass350.999451 Da
  • ChemSpider ID1619379
  • Charge - Charge


More details:






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

1,3-Benzenedicarboxylic acid, 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl]amino]-, ion(2-) [ACD/Index Name]
5-({[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalat [German] [ACD/IUPAC Name]
5-({[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalate [ACD/IUPAC Name]
5-({2-[(5-Méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]acétyl}amino)isophtalate [French] [ACD/IUPAC Name]

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

ZINC02746838 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-015  (Modified Grain method)
    Subcooled liquid VP: 5.56E-012 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):  1165
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -22.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1979
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.3094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1673
 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):  7.41E-010 Pa (5.56E-012 mm Hg)
  Log Koa (Koawin est  ): 22.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+003 
       Octanol/air (Koa) model:  2.39E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2640 E-12 cm3/molecule-sec
      Half-Life =     1.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.9
      Log Koc:  2.086 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.474E+020  hours   (2.698E+019 days)
    Half-Life from Model Lake : 7.063E+021  hours   (2.943E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.17e-012       31.1         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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