ChemSpider 2D Image | 9-Methyl-2-phenyl-7-(2-pyridinyl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline | C21H17N5

9-Methyl-2-phenyl-7-(2-pyridinyl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline

  • Molecular FormulaC21H17N5
  • Average mass339.393 Da
  • Monoisotopic mass339.148407 Da
  • ChemSpider ID1237887

More details:

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

5H-Pyrazolo[3,4-h]quinazoline, 6,7-dihydro-9-methyl-2-phenyl-7-(2-pyridinyl)- [ACD/Index Name]
9-Methyl-2-phenyl-7-(2-pyridinyl)-6,7-dihydro-5H-pyrazolo[3,4-h]chinazolin [German] [ACD/IUPAC Name]
9-Methyl-2-phenyl-7-(2-pyridinyl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline [ACD/IUPAC Name]
9-Méthyl-2-phényl-7-(2-pyridinyl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline [French] [ACD/IUPAC Name]
1-methyl-8-phenyl-3-(2-pyridyl)-4,5-dihydropyrazolo[5,4-h]quinazoline
9-methyl-2-phenyl-7-(pyridin-2-yl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline
9-Methyl-2-phenyl-7-pyridin-2-yl-5,7-dihydro-6H-pyrazolo[3,4-h]quinazoline
9-methyl-2-phenyl-7-pyridin-2-yl-6,7-dihydro-5H-pyrazolo[3,4-h]quinazoline

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

A3473/0147282 [DBID]
ZINC01422549 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.731
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 594.18
ACD/KOC (pH 5.5): 3366.43
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 594.19
ACD/KOC (pH 7.4): 3366.51
Polar Surface Area: 56 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 256.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-011  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.4348
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.560E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.5204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0324  (months      )
   Biowin4 (Primary Survey Model) :   3.1386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3188
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  8.15E-007 Pa (6.11E-009 mm Hg)
  Log Koa (Koawin est  ): 18.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68 
       Octanol/air (Koa) model:  7.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7554 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.195E+005
      Log Koc:  5.504 

 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 = 2.102 (BCF = 126.4)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+013  hours   (1.354E+012 days)
    Half-Life from Model Lake : 3.544E+014  hours   (1.477E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.43e-008       6            1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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