ChemSpider 2D Image | 5-Benzyl-8-fluoro-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline | C24H18FN3

5-Benzyl-8-fluoro-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline

  • Molecular FormulaC24H18FN3
  • Average mass367.418 Da
  • Monoisotopic mass367.148468 Da
  • ChemSpider ID1599434

More details:

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

5-Benzyl-8-fluor-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]chinolin [German] [ACD/IUPAC Name]
5-Benzyl-8-fluoro-3-(4-méthylphényl)-5H-pyrazolo[4,3-c]quinoléine [French] [ACD/IUPAC Name]
5-Benzyl-8-fluoro-3-(4-methylphenyl)-5H-pyrazolo[4,3-c]quinoline [ACD/IUPAC Name]
5H-Pyrazolo[4,3-c]quinoline, 8-fluoro-3-(4-methylphenyl)-5-(phenylmethyl)- [ACD/Index Name]
5-benzyl-8-fluoro-3-(p-tolyl)-5H-pyrazolo[4,3-c]quinoline
866344-56-1 [RN]

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

ZINC02688705 [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: 509.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 128.28
ACD/KOC (pH 5.5): 303.59
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 135.29
ACD/KOC (pH 7.4): 320.18
Polar Surface Area: 28 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 298.4±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-008 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):  0.0008526
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -5.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2599
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6726  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3578
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6184
 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):  7.93E-006 Pa (5.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9417 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 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): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.506E+006
      Log Koc:  6.875 

 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 = 3.563 (BCF = 3653)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+004  hours   (1548 days)
    Half-Life from Model Lake : 4.056E+005  hours   (1.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0118          3.27         1000       
   Water     0.735           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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