ChemSpider 2D Image | N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide | C20H16N4O3S2

N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID2213436

More details:

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

2H-Isoindole-2-propanamide, 1,3-dihydro-1,3-dioxo-N-[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamid [German] [ACD/IUPAC Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [ACD/IUPAC Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-dioxobenzo[c]azolidin-2-yl)-N-[5-(phenylmethylthio)(1,3,4-thiadiazol-2-yl)]propanamide
611175-39-4 [RN]
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
N-[5-(benzylthio)-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

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

AF-399/41532728 [DBID]
ZINC04172254 [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: 1.720
    Molar Refractivity: 111.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.04
    ACD/KOC (pH 5.5): 2127.89
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.32
    ACD/KOC (pH 7.4): 2116.14
    Polar Surface Area: 146 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 84.7±5.0 dyne/cm
    Molar Volume: 282.5±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) =  3.18

 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):  4.143
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.435E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -19.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8837
   Biowin2 (Non-Linear Model)     :   0.8133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3070
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3278
 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  ): 22.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+006 
       Octanol/air (Koa) model:  5.35E+009 
   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 =  44.3757 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.892 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    :  1124
      Log Koc:  3.051 

 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 = 1.749 (BCF = 56.11)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+017  hours   (2.957E+016 days)
    Half-Life from Model Lake : 7.741E+018  hours   (3.225E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.32e-006       5.78         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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