ChemSpider 2D Image | 1-(4-Benzyloxy-3-methoxy-phenyl)-[1,2,4]triazolo[4,3-a]quinoline | C24H19N3O2

1-(4-Benzyloxy-3-methoxy-phenyl)-[1,2,4]triazolo[4,3-a]quinoline

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID954428

More details:






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

[1,2,4]Triazolo[4,3-a]quinoline, 1-[3-methoxy-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
1-(4-Benzyloxy-3-methoxy-phenyl)-[1,2,4]triazolo[4,3-a]quinoline
1-[4-(Benzyloxy)-3-methoxyphenyl][1,2,4]triazolo[4,3-a]chinolin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-méthoxyphényl][1,2,4]triazolo[4,3-a]quinoléine [French] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-methoxyphenyl][1,2,4]triazolo[4,3-a]quinoline [ACD/IUPAC Name]
1-(3-methoxy-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoline
304650-43-9 [RN]
6240-78-4 [RN]
CLINBAWCGVARPV-UHFFFAOYSA-N
STK086122

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

AG-690/15442252 [DBID]
BAS 02254049 [DBID]
BIM-0047848.P001 [DBID]
CBMicro_047751 [DBID]
ZINC00858530 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 113.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3051.37
ACD/KOC (pH 5.5): 10851.83
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3058.55
ACD/KOC (pH 7.4): 10877.37
Polar Surface Area: 49 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 308.5±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.0105
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -12.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9579
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0276
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0126
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  5.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7161 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.059E+006
      Log Koc:  6.957 

 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 = 3.330 (BCF = 2136)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+010  hours   (2.443E+009 days)
    Half-Life from Model Lake : 6.397E+011  hours   (2.665E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000121        4.53         1000       
   Water     6.94            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

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