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Search term: MF = 'C_{25}H_{18}FN_{3}O_{2}'
ChemSpider 2D Image | 3-(4-Fluorophenyl)-5-(4-methylbenzyl)-5H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline | C25H18FN3O2

3-(4-Fluorophenyl)-5-(4-methylbenzyl)-5H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline

  • Molecular FormulaC25H18FN3O2
  • Average mass411.428 Da
  • Monoisotopic mass411.138306 Da
  • ChemSpider ID1599489

More details:

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

3-(4-Fluorophényl)-5-(4-méthylbenzyl)-5H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoléine [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)-5-(4-methylbenzyl)-5H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline [ACD/IUPAC Name]
3-(4-Fluorphenyl)-5-(4-methylbenzyl)-5H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]chinolin [German] [ACD/IUPAC Name]
5H-[1,3]Dioxolo[4,5-g]pyrazolo[4,3-c]quinoline, 3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]- [ACD/Index Name]
5-(4-fluorophenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
866345-09-7 [RN]

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

ZINC02688851 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.5±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 32.78
ACD/KOC (pH 5.5): 114.39
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 38.29
ACD/KOC (pH 7.4): 133.60
Polar Surface Area: 46 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 298.9±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-011  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  0.007534
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.402E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -8.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6248
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4843  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2918
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8450
 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):  1.25E-006 Pa (9.39E-009 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2816 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.776 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.632E+005
      Log Koc:  5.666 

 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 = 3.287 (BCF = 1936)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+007  hours   (1.795E+006 days)
    Half-Life from Model Lake :   4.7E+008  hours   (1.958E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0042          3.47         1000       
   Water     2.78            4.32e+003    1000       
   Soil      77.2            8.64e+003    1000       
   Sediment  20              3.89e+004    0          
     Persistence Time: 9.04e+003 hr

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