ChemSpider 2D Image | 3-(Isopropylsulfanyl)-5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine | C15H18N4S2

3-(Isopropylsulfanyl)-5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine

  • Molecular FormulaC15H18N4S2
  • Average mass318.460 Da
  • Monoisotopic mass318.097290 Da
  • ChemSpider ID749525

More details:

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

[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine, 8,9,10,11-tetrahydro-5-methyl-3-[(1-methylethyl)thio]- [ACD/Index Name]
3-(Isopropylsulfanyl)-5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-5-méthyl-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]
3-(isopropylthio)-5-methyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
371140-28-2 [RN]
5-methyl-3-(propan-2-ylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine

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

BAS 05260759 [DBID]
ZINC00413206 [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: 1.792
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3108.59
    ACD/KOC (pH 5.5): 11004.54
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3108.61
    ACD/KOC (pH 7.4): 11004.58
    Polar Surface Area: 97 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 211.4±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-007 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):  0.01573
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7599
   Biowin2 (Non-Linear Model)     :   0.5543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3156
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3443
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5486 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 3.514 (BCF = 3267)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+007  hours   (4.031E+006 days)
    Half-Life from Model Lake : 1.055E+009  hours   (4.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00027         2.53         1000       
   Water     5.62            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement