ChemSpider 2D Image | 2-Methyl-7-[(2-methyl-2-propen-1-yl)sulfanyl]-10,11,12,13-tetrahydro[1]benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine | C17H18N6S2

2-Methyl-7-[(2-methyl-2-propen-1-yl)sulfanyl]-10,11,12,13-tetrahydro[1]benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine

  • Molecular FormulaC17H18N6S2
  • Average mass370.495 Da
  • Monoisotopic mass370.103424 Da
  • ChemSpider ID1514501

More details:

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

[1]Benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine, 10,11,12,13-tetrahydro-2-methyl-7-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
2-Methyl-7-[(2-methyl-2-propen-1-yl)sulfanyl]-10,11,12,13-tetrahydro[1]benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-7-[(2-methyl-2-propen-1-yl)sulfanyl]-10,11,12,13-tetrahydro[1]benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine [ACD/IUPAC Name]
2-Méthyl-7-[(2-méthyl-2-propén-1-yl)sulfanyl]-10,11,12,13-tétrahydro[1]benzothiéno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine [French] [ACD/IUPAC Name]
2-methyl-7-[(2-methylprop-2-en-1-yl)sulfanyl]-10,11,12,13-tetrahydro[1]benzothieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidine
5-Methyl-1-(2-methyl-allylsulfanyl)-7,8,9,10-tetrahydro-11-thia-2,3,3b,4,6,11b-hexaaza-benzo[a]trindene
850721-45-8 [RN]

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

ZINC02395306 [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: 1.854
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3258.53
    ACD/KOC (pH 5.5): 11381.88
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3258.58
    ACD/KOC (pH 7.4): 11382.05
    Polar Surface Area: 114 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 67.4±7.0 dyne/cm
    Molar Volume: 230.5±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.74E-009 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):  0.003106
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3565  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4054  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3583
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2199
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  3.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.0809 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.162 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.284E+006
      Log Koc:  6.109 

 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 = 3.867 (BCF = 7364)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.83E+010  hours   (2.846E+009 days)
    Half-Life from Model Lake : 7.451E+011  hours   (3.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       6.33e-006       0.932        1000       
   Water     1.28            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement