ChemSpider 2D Image | medorinone | C9H8N2O

medorinone

  • Molecular FormulaC9H8N2O
  • Average mass160.173 Da
  • Monoisotopic mass160.063660 Da
  • ChemSpider ID4514939

More details:

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

1,6-Naphthyridin-2(1H)-one, 5-methyl- [ACD/Index Name]
5-Methyl-1,6-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
5-Methyl-1,6-naphthyridin-2(1H)-one [ACD/IUPAC Name]
5-Méthyl-1,6-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
80X61Y4X0B
88296-61-1 [RN]
medorinona [Spanish] [INN]
medorinone [INN] [USAN]
médorinone [French] [INN]
medorinonum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5779 [DBID]
Win 49016 [DBID]
ZINC00001663 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.3±27.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 44.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 30.20
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.91
    ACD/KOC (pH 7.4): 74.31
    Polar Surface Area: 42 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 131.6±3.0 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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  5974
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1737e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.9141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.2558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1996
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 11.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2834 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.103 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): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127
      Log Koc:  2.104 

 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 = 0.254 (BCF = 1.795)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.751E+008  hours   (3.23E+007 days)
    Half-Life from Model Lake : 8.456E+009  hours   (3.523E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.19e-005       5.04         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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