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

8-Ethoxy-5-(4-methylbenzyl)-3-phenyl-5H-pyrazolo[4,3-c]quinoline

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID1599254

More details:

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

5H-Pyrazolo[4,3-c]quinoline, 8-ethoxy-5-[(4-methylphenyl)methyl]-3-phenyl- [ACD/Index Name]
8-Ethoxy-5-(4-methylbenzyl)-3-phenyl-5H-pyrazolo[4,3-c]chinolin [German] [ACD/IUPAC Name]
8-Éthoxy-5-(4-méthylbenzyl)-3-phényl-5H-pyrazolo[4,3-c]quinoléine [French] [ACD/IUPAC Name]
8-Ethoxy-5-(4-methylbenzyl)-3-phenyl-5H-pyrazolo[4,3-c]quinoline [ACD/IUPAC Name]
866341-42-6 [RN]
8-ethoxy-5-[(4-methylphenyl)methyl]-3-phenyl-5H-pyrazolo[4,3-c]quinoline

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

ZINC02688278 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 237.35
ACD/KOC (pH 5.5): 471.73
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 268.62
ACD/KOC (pH 7.4): 533.89
Polar Surface Area: 37 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 333.3±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) =  8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  0.0002841
       log Kow used: 8.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1468e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.729E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.28  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.4558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9638  (months      )
   Biowin4 (Primary Survey Model) :   3.0055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4939
 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):  8.67E-007 Pa (6.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  564 
   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 = 102.4163 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 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    :  6.084E+006
      Log Koc:  6.784 

 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 = 3.054 (BCF = 1131)
       log Kow used: 8.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.721E+005  hours   (2.384E+004 days)
    Half-Life from Model Lake : 6.241E+006  hours   (2.601E+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       0.0211          2.47         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