ChemSpider 2D Image | 11-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

11-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 ID3419562

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-11-methyl-7-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
11-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]
11-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]
11-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]
11-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
862484-75-1 [RN]

    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: 6.57
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3442.06
    ACD/KOC (pH 5.5): 11837.18
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3442.07
    ACD/KOC (pH 7.4): 11837.22
    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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  0.05842
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -10.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5712
   Biowin2 (Non-Linear Model)     :   0.0952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2476
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1399
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  6.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5533 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.54E+005
      Log Koc:  5.931 

 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 = 3.719 (BCF = 5235)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+009  hours   (9.622E+007 days)
    Half-Life from Model Lake : 2.519E+010  hours   (1.05E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000223        0.246        1000       
   Water     4.32            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  42.5            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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