ChemSpider 2D Image | 7-[2-(2-Thienyl)ethyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one | C14H11N5OS

7-[2-(2-Thienyl)ethyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

  • Molecular FormulaC14H11N5OS
  • Average mass297.335 Da
  • Monoisotopic mass297.068420 Da
  • ChemSpider ID17586853

More details:

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

7-[2-(2-Thienyl)ethyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-on [German] [ACD/IUPAC Name]
7-[2-(2-Thienyl)ethyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one [ACD/IUPAC Name]
7-[2-(2-Thiényl)éthyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one [French] [ACD/IUPAC Name]
Pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one, 7-[2-(2-thienyl)ethyl]- [ACD/Index Name]
7-(2-(thiophen-2-yl)ethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
7-(2-Thiophen-2-yl-ethyl)-7H-1,3,4,7,9b-pentaaza-cyclopenta[a]naphthalen-6-one
7-[2-(thiophen-2-yl)ethyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
941244-58-2 [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: 1.810
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.76
    ACD/KOC (pH 5.5): 72.02
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.76
    ACD/KOC (pH 7.4): 72.03
    Polar Surface Area: 92 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 72.3±7.0 dyne/cm
    Molar Volume: 191.5±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-010  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  2217
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8995.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.8864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4518
 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):  8.89E-006 Pa (6.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9624 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5021
      Log Koc:  3.701 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.472E+012  hours   (2.697E+011 days)
    Half-Life from Model Lake :  7.06E+013  hours   (2.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.9e-008        2.61         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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