ChemSpider 2D Image | 7-(2,4-Dimethylphenyl)-3-ethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine | C16H16N6

7-(2,4-Dimethylphenyl)-3-ethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID819223

More details:

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

7-(2,4-Dimethylphenyl)-3-ethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
7-(2,4-Dimethylphenyl)-3-ethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
7-(2,4-Diméthylphényl)-3-éthyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e]-1,2,4-triazolo[4,3-c]pyrimidine, 7-(2,4-dimethylphenyl)-3-ethyl- [ACD/Index Name]
845635-83-8 [RN]

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

ZINC00537778 [DBID]

    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: 1.733
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.29
    ACD/KOC (pH 5.5): 692.88
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.29
    ACD/KOC (pH 7.4): 692.90
    Polar Surface Area: 61 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 213.9±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  2.61
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7724
   Biowin2 (Non-Linear Model)     :   0.6431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5860
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  4.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5030 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.373E+004
      Log Koc:  4.375 

 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 = 1.651 (BCF = 44.73)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.067E+011  hours   (2.528E+010 days)
    Half-Life from Model Lake : 6.619E+012  hours   (2.758E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       7.11e-008       8.7          1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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