ChemSpider 2D Image | 5-Benzyl-2-(2,5-dimethylbenzyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one | C26H23N3O

5-Benzyl-2-(2,5-dimethylbenzyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID7443097

More details:






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

3H-Pyrazolo[4,3-c]quinolin-3-one, 2-[(2,5-dimethylphenyl)methyl]-2,5-dihydro-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-(2,5-dimethylbenzyl)-2,5-dihydro-3H-pyrazolo[4,3-c]chinolin-3-on [German] [ACD/IUPAC Name]
5-Benzyl-2-(2,5-diméthylbenzyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinoléin-3-one [French] [ACD/IUPAC Name]
5-Benzyl-2-(2,5-dimethylbenzyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one [ACD/IUPAC Name]
2-[(2,5-dimethylphenyl)methyl]-5-benzyl-5-hydro-1,2-diazolino[4,3-c]quinolin-3-one
5-benzyl-2-(2,5-dimethylbenzyl)-2H-pyrazolo[4,3-c]quinolin-3(5H)-one
892361-76-1 [RN]

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

ZINC08024163 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.7±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 43.15
ACD/KOC (pH 5.5): 152.29
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 750.47
ACD/KOC (pH 7.4): 2648.61
Polar Surface Area: 36 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 330.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-010 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):  0.0788
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5924
   Biowin2 (Non-Linear Model)     :   0.1361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9471  (months      )
   Biowin4 (Primary Survey Model) :   2.8599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4670
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9975
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2826 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.656E+006
      Log Koc:  6.424 

 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 = 3.474 (BCF = 2981)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.145E+009  hours   (3.81E+008 days)
    Half-Life from Model Lake : 9.976E+010  hours   (4.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000961        3.1          1000       
   Water     4.41            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.4            1.3e+004     0          
     Persistence Time: 4.11e+003 hr




                    

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