ChemSpider 2D Image | [9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetonitrile | C17H19N5S

[9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetonitrile

  • Molecular FormulaC17H19N5S
  • Average mass325.431 Da
  • Monoisotopic mass325.136108 Da
  • ChemSpider ID4047755

More details:

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

[1]Benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-acetonitrile, 9-(1,1-dimethylethyl)-8,9,10,11-tetrahydro- [ACD/Index Name]
[9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetonitril [German] [ACD/IUPAC Name]
[9-(2-Methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetonitrile [ACD/IUPAC Name]
[9-(2-Méthyl-2-propanyl)-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acétonitrile [French] [ACD/IUPAC Name]
(8-tert-Butyl-7,8,9,10-tetrahydro-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluoren-2-yl)-acetonitrile
(9-tert-butyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)acetonitrile
2-[9-(tert-butyl)-4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[1,5-e]pyrimidin-2-yl]ethanenitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1848.67
ACD/KOC (pH 5.5): 7586.02
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1848.67
ACD/KOC (pH 7.4): 7586.04
Polar Surface Area: 95 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 231.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.32
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.747E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.7872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1855  (months      )
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0914
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1602
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4172 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.905E+004
      Log Koc:  4.592 

 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 = 2.504 (BCF = 319.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+008  hours   (6.588E+006 days)
    Half-Life from Model Lake : 1.725E+009  hours   (7.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000272        0.271        1000       
   Water     8.45            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.73            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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