ChemSpider 2D Image | 2-{2-[3-(Methoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-isoindole-1,3(2H)-dione | C15H13N5O3S

2-{2-[3-(Methoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID6373468

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[3-(methoxymethyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]- [ACD/Index Name]
2-{2-[3-(Methoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[3-(Methoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[3-(Méthoxyméthyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]éthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
2-{2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
904007-11-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC06757444 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.792
    Molar Refractivity: 89.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.65
    ACD/KOC (pH 5.5): 189.22
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.65
    ACD/KOC (pH 7.4): 189.22
    Polar Surface Area: 118 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 72.6±7.0 dyne/cm
    Molar Volume: 210.4±7.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.2E-011 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):  402.4
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0144
 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):  6.93E-009 Pa (5.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  433 
       Octanol/air (Koa) model:  1.41E+004 
   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 =  49.3265 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.602 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    :  121.2
      Log Koc:  2.083 

 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 = 0.407 (BCF = 2.551)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.273E+013  hours   (3.864E+012 days)
    Half-Life from Model Lake : 1.012E+015  hours   (4.215E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.22e-006       5.2          1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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