ChemSpider 2D Image | quinotolast | C17H12N6O3

quinotolast

  • Molecular FormulaC17H12N6O3
  • Average mass348.316 Da
  • Monoisotopic mass348.097076 Da
  • ChemSpider ID59281

More details:

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

101193-40-2 [RN]
4H-Quinolizine-3-carboxamide, 4-oxo-1-phenoxy-N-2H-tetrazol-5-yl- [ACD/Index Name]
4-oxo-1-(phenoxy)-N-(2H-tetrazol-5-yl)quinolizine-3-carboxamide
4-Oxo-1-phenoxy-N-(2H-tetrazol-5-yl)-4H-chinolizin-3-carboxamid [German] [ACD/IUPAC Name]
4-Oxo-1-phenoxy-N-(2H-tetrazol-5-yl)-4H-quinolizine-3-carboxamide [ACD/IUPAC Name]
4-Oxo-1-phénoxy-N-(2H-tétrazol-5-yl)-4H-quinolizine-3-carboxamide [French] [ACD/IUPAC Name]
quinotolast [INN]
quinotolast [French] [INN]
quinotolast [Spanish] [INN]
quinotolastum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6747 [DBID]
FR 71021 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.743
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.05
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 95.5±5.0 dyne/cm
    Molar Volume: 221.2±5.0 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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.51E-012 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):  486.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4896e+005 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 :   8.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -15.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2620
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7482
 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):  1.13E-009 Pa (8.51E-012 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+003 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9172 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 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 = 0.305 (BCF = 2.019)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+014  hours   (5.07E+012 days)
    Half-Life from Model Lake : 1.327E+015  hours   (5.531E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.22e-005       1.55         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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