ChemSpider 2D Image | 6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-chromeno[5,6-b][1,7]naphthyridin-7-one | C18H16N2O3

6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-chromeno[5,6-b][1,7]naphthyridin-7-one

  • Molecular FormulaC18H16N2O3
  • Average mass308.331 Da
  • Monoisotopic mass308.116089 Da
  • ChemSpider ID8533361

More details:

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

150050-14-9 [RN]
3,12-Dihydro-6-hydroxy-3,3,12-trimethyl-7H-[1]benzopyrano[5,6-b][1,7]naphthyridin-7-one
6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-chromeno[5,6-b][1,7]naphthyridin-7-on [German] [ACD/IUPAC Name]
6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-chromeno[5,6-b][1,7]naphthyridin-7-one [ACD/IUPAC Name]
6-Hydroxy-3,3,12-triméthyl-3,12-dihydro-7H-chroméno[5,6-b][1,7]naphtyridin-7-one [French] [ACD/IUPAC Name]
7H-[1]Benzopyrano[5,6-b][1,7]naphthyridin-7-one, 3,12-dihydro-6-hydroxy-3,3,12-trimethyl- [ACD/Index Name]
11-hydroxy-2,2,5-trimethyl-1-oxa-5,7-diazatetraphen-10-one
11-hydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5,7-diazatetraphen-10-one
Azacridone A

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 347.57
ACD/KOC (pH 5.5): 2133.20
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 19.17
ACD/KOC (pH 7.4): 117.65
Polar Surface Area: 63 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 234.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  299.1
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5809.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1248
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9655  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0689
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1939
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.5539 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.414 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.400001 E-17 cm3/molecule-sec
      Half-Life =     0.260 Days (at 7E11 mol/cm3)
      Half-Life =      6.251 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.11
      Log Koc:  1.179 

 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 = -0.129 (BCF = 0.7423)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.543E+010  hours   (1.06E+009 days)
    Half-Life from Model Lake : 2.775E+011  hours   (1.156E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00019         0.772        1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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