ChemSpider 2D Image | 3,5-Dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-b:4',3'-e]pyrazine | C20H16N6

3,5-Dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-b:4',3'-e]pyrazine

  • Molecular FormulaC20H16N6
  • Average mass340.381 Da
  • Monoisotopic mass340.143646 Da
  • ChemSpider ID581543

More details:

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

3,5-Dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-b:4',3'-e]pyrazin [German] [ACD/IUPAC Name]
3,5-Dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-b:4',3'-e]pyrazine [ACD/IUPAC Name]
3,5-Diméthyl-1,7-diphényl-1,7-dihydrodipyrazolo[3,4-b:4',3'-e]pyrazine [French] [ACD/IUPAC Name]
Dipyrazolo[3,4-b:4',3'-e]pyrazine, 1,7-dihydro-3,5-dimethyl-1,7-diphenyl- [ACD/Index Name]
3,5-dimethyl-1,7-diphenyldipyrazolo[3,4-b:3',4'-f]pyrazine
3,5-dimethyl-1,7-diphenylpyrazolo[5,4-b]pyrazolo[4,5-e]pyrazine

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

ZINC00028378 [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: 451.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±28.7 °C
    Index of Refraction: 1.747
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 422.48
    ACD/KOC (pH 5.5): 2637.28
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 422.48
    ACD/KOC (pH 7.4): 2637.28
    Polar Surface Area: 61 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 250.6±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):  537.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1.376
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -17.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4254
 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):  4.17E-007 Pa (3.13E-009 mm Hg)
  Log Koa (Koawin est  ): 20.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19 
       Octanol/air (Koa) model:  3.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0483 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.105E+004
      Log Koc:  4.492 

 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 = 1.645 (BCF = 44.2)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.144E+015  hours   (2.143E+014 days)
    Half-Life from Model Lake : 5.611E+016  hours   (2.338E+015 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       6.91e-010       8.27         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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