ChemSpider 2D Image | CSID:821072 | C18H14N6S

  • Molecular FormulaC18H14N6S
  • Average mass346.409 Da
  • Monoisotopic mass346.100067 Da
  • ChemSpider ID821072

More details:

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

7-(3,4-dimethylphenyl)-3-(thiophen-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
847377-45-1 [RN]

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

ZINC00541714 [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: 1.808
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 234.43
    ACD/KOC (pH 5.5): 1730.04
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 234.43
    ACD/KOC (pH 7.4): 1730.06
    Polar Surface Area: 89 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 232.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-009 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):  0.4272
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6920
   Biowin2 (Non-Linear Model)     :   0.3195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  5.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6975 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.553E+005
      Log Koc:  5.191 

 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 = 2.071 (BCF = 117.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+013  hours   (9.661E+011 days)
    Half-Life from Model Lake : 2.529E+014  hours   (1.054E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       2.13e-007       6.31         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement