ChemSpider 2D Image | 2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)-1H-isoindole-1,3(2H)-dione | C20H15N5O2S

2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H15N5O2S
  • Average mass389.430 Da
  • Monoisotopic mass389.094635 Da
  • ChemSpider ID1500394

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl]- [ACD/Index Name]
2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(8,9,10,11-Tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylméthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-((8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl)isoindoline-1,3-dione
2-(4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[1,5-e]pyrimidin-2-ylmethyl)benzo[c]azoline-1,3-dione
2-(7,8,9,10-Tetrahydro-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluoren-2-ylmethyl)-isoindole-1,3-dione
727999-83-9 [RN]

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

A3822/0162287 [DBID]
ZINC02355147 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.899
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.39
    ACD/KOC (pH 5.5): 3567.69
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.40
    ACD/KOC (pH 7.4): 3567.74
    Polar Surface Area: 109 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 81.9±7.0 dyne/cm
    Molar Volume: 228.1±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.08734
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -14.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.2031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.1488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5330
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1320
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  1.17E+006 
   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 =  64.2072 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 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    :  2.634E+004
      Log Koc:  4.421 

 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 = 2.456 (BCF = 285.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+013  hours   (7.487E+011 days)
    Half-Life from Model Lake :  1.96E+014  hours   (8.168E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000224        4            1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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