ChemSpider 2D Image | Isooncodine | C14H11NO3

Isooncodine

  • Molecular FormulaC14H11NO3
  • Average mass241.242 Da
  • Monoisotopic mass241.073898 Da
  • ChemSpider ID4589272

More details:






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

1H-Indeno[1,2-b]pyridine-5,7-dione, 8-methoxy-4-methyl- [ACD/Index Name]
8-Methoxy-4-methyl-1H-indeno[1,2-b]pyridin-5,7-dion [German] [ACD/IUPAC Name]
8-Methoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione [ACD/IUPAC Name]
8-Méthoxy-4-méthyl-1H-indéno[1,2-b]pyridine-5,7-dione [French] [ACD/IUPAC Name]
Isooncodine [Wiki]
122890-43-1 [RN]
5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8-methoxy-4-methyl-
8-METHOXY-4-METHYL-1H,5H,7H-INDENO[1,2-B]PYRIDINE-5,7-DIONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.20
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.20
Polar Surface Area: 55 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 177.0±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  1.681e+004
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.063E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4809
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8486 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.405001 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.386 (BCF = 2.433)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+009  hours   (9.13E+007 days)
    Half-Life from Model Lake :  2.39E+010  hours   (9.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.33e-006       0.975        1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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