ChemSpider 2D Image | 4-{[3-(1H-Tetrazol-1-yl)phenoxy]methyl}-2(1H)-quinolinone | C17H13N5O2

4-{[3-(1H-Tetrazol-1-yl)phenoxy]methyl}-2(1H)-quinolinone

  • Molecular FormulaC17H13N5O2
  • Average mass319.317 Da
  • Monoisotopic mass319.106934 Da
  • ChemSpider ID4884196

More details:

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

2(1H)-Quinolinone, 4-[[3-(1H-tetrazol-1-yl)phenoxy]methyl]- [ACD/Index Name]
4-{[3-(1H-Tetrazol-1-yl)phenoxy]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-{[3-(1H-Tétrazol-1-yl)phénoxy]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-{[3-(1H-Tetrazol-1-yl)phenoxy]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
2(1H)-Quinolinone, 4-[[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-
4-[(3-(1,2,3,4-tetraazolyl)phenoxy)methyl]hydroquinolin-2-one
4-[[3-(tetrazol-1-yl)phenoxy]methyl]-1H-quinolin-2-one
4-{[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl}-1,2-dihydroquinolin-2-one
4-{[3-(1H-tetrazol-1-yl)phenoxy]methyl}quinolin-2(1H)-one
900018-56-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4063/0173131 [DBID]
ZINC04629788 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.720
    Molar Refractivity: 89.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.38
    ACD/KOC (pH 5.5): 222.75
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.37
    ACD/KOC (pH 7.4): 222.73
    Polar Surface Area: 82 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 225.6±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  737
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  437.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -16.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9376
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2136
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4602
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  6.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6752 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.598E+004
      Log Koc:  4.663 

 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 = 0.299 (BCF = 1.991)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.655E+014  hours   (2.356E+013 days)
    Half-Life from Model Lake : 6.169E+015  hours   (2.571E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.06e-008       1.06         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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