ChemSpider 2D Image | 8-Methoxy-5-(3-methylbenzyl)-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline | C26H23N3O

8-Methoxy-5-(3-methylbenzyl)-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID1600029

More details:






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

5H-Pyrazolo[4,3-c]quinoline, 8-methoxy-3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]- [ACD/Index Name]
8-Methoxy-5-(3-methylbenzyl)-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]chinolin [German] [ACD/IUPAC Name]
8-Méthoxy-5-(3-méthylbenzyl)-3-(4-méthylphényl)-5H-pyrazolo[4,3-c]quinoléine [French] [ACD/IUPAC Name]
8-Methoxy-5-(3-methylbenzyl)-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline [ACD/IUPAC Name]
8-methoxy-5-(3-methylbenzyl)-3-(p-tolyl)-5H-pyrazolo[4,3-c]quinoline

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

ZINC02690330 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 556.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 236.30
ACD/KOC (pH 5.5): 470.07
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 244.58
ACD/KOC (pH 7.4): 486.56
Polar Surface Area: 37 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 332.4±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-011  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.0002543
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2324e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5962
   Biowin2 (Non-Linear Model)     :   0.1979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8670  (months      )
   Biowin4 (Primary Survey Model) :   2.9321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2239
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0145
 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):  8.68E-007 Pa (6.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4663 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.343E+006
      Log Koc:  6.728 

 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 = 2.977 (BCF = 947.4)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.872E+005  hours   (2.863E+004 days)
    Half-Life from Model Lake : 7.497E+006  hours   (3.124E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0205          2.4          1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.84e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement