ChemSpider 2D Image | N-(2-Hydroxypropyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide | C15H17N5O2S

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

  • Molecular FormulaC15H17N5O2S
  • Average mass331.393 Da
  • Monoisotopic mass331.110291 Da
  • ChemSpider ID4079358

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-carboxamide, 8,9,10,11-tetrahydro-N-(2-hydroxypropyl)- [ACD/Index Name]
N-(2-Hydroxypropyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxypropyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(2-Hydroxypropyl)-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
7,8,9,10-Tetrahydro-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluorene-2-carboxylic acid (2-hydroxy-propyl)-amide
899392-04-2 [RN]
AC1NKYDO
AGN-PC-0KANW0
AKOS005514497
AO-022/43453441
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.831
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.13
    ACD/KOC (pH 5.5): 433.99
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 17.51
    ACD/KOC (pH 7.4): 222.64
    Polar Surface Area: 121 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 74.2±7.0 dyne/cm
    Molar Volume: 197.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-012 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):  8.683
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.122E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0680
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0506
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  8E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0670 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.3
      Log Koc:  2.733 

 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 = 0.323 (BCF = 2.102)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.602E+016  hours   (4.001E+015 days)
    Half-Life from Model Lake : 1.047E+018  hours   (4.365E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       6.39e-008       6.74         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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