ChemSpider 2D Image | 1-Methyl-3-(1-phenyl-1H-tetrazol-5-yl)-4(1H)-quinolinone | C17H13N5O

1-Methyl-3-(1-phenyl-1H-tetrazol-5-yl)-4(1H)-quinolinone

  • Molecular FormulaC17H13N5O
  • Average mass303.318 Da
  • Monoisotopic mass303.112000 Da
  • ChemSpider ID718863

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

1-Methyl-3-(1-phenyl-1H-tetrazol-5-yl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Méthyl-3-(1-phényl-1H-tétrazol-5-yl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Methyl-3-(1-phenyl-1H-tetrazol-5-yl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 1-methyl-3-(1-phenyl-1H-tetrazol-5-yl)- [ACD/Index Name]
161464-86-4 [RN]
1-methyl-3-(1-phenyl-1H-tetraazol-5-yl)-4(1H)-quinolinone
1-methyl-3-(1-phenyltetrazol-5-yl)quinolin-4-one
AC1LGKH9
AGN-PC-0JWKZQ
CHEMBL1302296
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-401/37257002 [DBID]
MLS000544332 [DBID]
SMR000163448 [DBID]
ZINC00340623 [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: 490.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±31.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.14
    ACD/KOC (pH 5.5): 309.13
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.14
    ACD/KOC (pH 7.4): 309.14
    Polar Surface Area: 64 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 224.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  344.8
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5328
   Biowin2 (Non-Linear Model)     :   0.1020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0768
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4244
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3140 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.159E+004
      Log Koc:  4.334 

 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 = -0.159 (BCF = 0.694)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.711E+011  hours   (4.046E+010 days)
    Half-Life from Model Lake : 1.059E+013  hours   (4.414E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.53e-008       4.76         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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