9-tert-butyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

Molecular FormulaC₁₅H₁₈N₄S₂
Average mass318.460 Da
Monoisotopic mass318.097290 Da
ChemSpider ID2161650

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Names and Synonyms
Database ID(s)

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

[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione, 9-(1,1-dimethylethyl)-8,9,10,11-tetrahydro- [ACD/Index Name]

[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine-3-thiol, 9-(1,1-dimethylethyl)-8,9,10,11-tetrahydro-

9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-thion [German] [ACD/IUPAC Name]

9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione [ACD/IUPAC Name]

9-(2-Méthyl-2-propanyl)-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione [French] [ACD/IUPAC Name]

9-tert-butyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

351005-90-8 [RN]

8-tert-Butyl-7,8,9,10-tetrahydro-6-thia-1,2,3a,5-tetraaza-cyclopenta[c]fluorene-3-thiol

9-(tert-butyl)-4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[4,3-e]pyrimidine-3-thiol

9-(tert-butyl)-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

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

BIM-0017948.P001 [DBID]

CBMicro_018095 [DBID]

ZINC00442859 [DBID]

ZINC00442860 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	464.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	72.5±3.0 kJ/mol
Flash Point:	234.5±31.5 °C
Index of Refraction:	1.795
Molar Refractivity:	89.7±0.5 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	3.63
ACD/LogD (pH 5.5):	3.92
ACD/BCF (pH 5.5):	563.27
ACD/KOC (pH 5.5):	3218.17
ACD/LogD (pH 7.4):	3.47
ACD/BCF (pH 7.4):	199.67
ACD/KOC (pH 7.4):	1140.81
Polar Surface Area:	100 Å²
Polarizability:	35.6±0.5 10^-24cm³
Surface Tension:	56.5±7.0 dyne/cm
Molar Volume:	210.9±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.9885
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.486E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -3.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0443
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5859
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 8.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  4.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.00396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.1646 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.44E+004
      Log Koc:  4.387 

 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 = 2.894 (BCF = 782.8)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      186.7  hours   (7.781 days)
    Half-Life from Model Lake :       2187  hours   (91.12 days)

 Removal In Wastewater Treatment:
    Total removal:              64.64  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.95  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.02            0.81         1000       
   Water     10.6            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site

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9-tert-butyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

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