ChemSpider 2D Image | 1-(2-Methoxy-1-naphthyl)[1,2,4]triazolo[4,3-a]quinoline | C21H15N3O

1-(2-Methoxy-1-naphthyl)[1,2,4]triazolo[4,3-a]quinoline

  • Molecular FormulaC21H15N3O
  • Average mass325.363 Da
  • Monoisotopic mass325.121521 Da
  • ChemSpider ID609679

More details:

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

[1,2,4]Triazolo[4,3-a]quinoline, 1-(2-methoxy-1-naphthalenyl)- [ACD/Index Name]
1-(2-Methoxy-1-naphthyl)[1,2,4]triazolo[4,3-a]chinolin [German] [ACD/IUPAC Name]
1-(2-Methoxy-1-naphthyl)[1,2,4]triazolo[4,3-a]quinoline [ACD/IUPAC Name]
1-(2-Méthoxy-1-naphtyl)[1,2,4]triazolo[4,3-a]quinoléine [French] [ACD/IUPAC Name]
1-(2-Methoxy-naphthalen-1-yl)-[1,2,4]triazolo[4,3-a]quinoline
1-(10-hydro-1,2,4-triazolo[4,3-a]quinolinyl)-2-methoxynaphthalene
1-(2-methoxynaphthalen-1-yl)[1,2,4]triazolo[4,3-a]quinoline
1-(2-methoxynaphthalen-1-yl)-[1,2,4]triazolo[4,3-a]quinoline
312525-92-1 [RN]
AC1LF976
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2006/0084258 [DBID]
AG-690/15443828 [DBID]
BAS 01516133 [DBID]
BIM-0038359.P001 [DBID]
CBMicro_038226 [DBID]
ChemDiv1_025811 [DBID]
ZINC00078554 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1820.95
    ACD/KOC (pH 5.5): 7503.72
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1821.56
    ACD/KOC (pH 7.4): 7506.25
    Polar Surface Area: 39 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 253.8±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02769
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -10.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7246
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0384
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2106
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1820 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.587E+006
      Log Koc:  6.555 

 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 = 3.256 (BCF = 1802)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+009  hours   (1.106E+008 days)
    Half-Life from Model Lake : 2.895E+010  hours   (1.206E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000269        2.91         1000       
   Water     7.43            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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