ChemSpider 2D Image | acetamide, 2-[[5-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1,3,4-thiadiazol-2-yl]thio]-N-[(4-methylphenyl)methyl]- | C20H16N4O3S2

acetamide, 2-[[5-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1,3,4-thiadiazol-2-yl]thio]-N-[(4-methylphenyl)methyl]-

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID892291

More details:

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

acetamide, 2-[[5-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1,3,4-thiadiazol-2-yl]thio]-N-[(4-methylphenyl)methyl]-
2-[[5-(1,3-DIOXOISOINDOL-2-YL)-1,3,4-THIADIAZOL-2-YL]SULFANYL]-N-[(4-METHYLPHENYL)METHYL]ACETAMIDE
2-[5-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-[1,3,4]thiadiazol-2-ylsulfanyl]-N-(4-methyl-benzyl)-acetamide
2-[5-(1,3-dioxobenzo[c]azolin-2-yl)(1,3,4-thiadiazol-2-ylthio)]-N-[(4-methylphenyl)methyl]acetamide
2-{[5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(4-methylbenzyl)acetamide

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

A2287/0096303 [DBID]
EU-0019061 [DBID]
TimTec1_004895 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.47
ACD/KOC (pH 5.5): 929.84
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.47
ACD/KOC (pH 7.4): 929.84
Polar Surface Area: 146 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 84.5±5.0 dyne/cm
Molar Volume: 282.1±5.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-018  (Modified Grain method)
    Subcooled liquid VP: 8.83E-015 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):  47.59
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -18.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.5620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1320  (months      )
   Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3232
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8484
 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):  1.18E-012 Pa (8.83E-015 mm Hg)
  Log Koa (Koawin est  ): 20.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+006 
       Octanol/air (Koa) model:  3.96E+007 
   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 =  22.5801 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.684 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    :  1007
      Log Koc:  3.003 

 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 = 0.793 (BCF = 6.21)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.138E+016  hours   (3.808E+015 days)
    Half-Life from Model Lake : 9.969E+017  hours   (4.154E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.69e-005       11.4         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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