ChemSpider 2D Image | 5-methoxycanthinone | C15H10N2O2

5-methoxycanthinone

  • Molecular FormulaC15H10N2O2
  • Average mass250.252 Da
  • Monoisotopic mass250.074234 Da
  • ChemSpider ID227523

More details:

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

15071-56-4 [RN]
5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-on [German] [ACD/IUPAC Name]
5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one [ACD/IUPAC Name]
5-Méthoxy-6H-indolo[3,2,1-de][1,5]naphtyridin-6-one [French] [ACD/IUPAC Name]
5-methoxycanthin-6-one
5-methoxycanthinone
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy- [ACD/Index Name]
15114-79-1 [RN]
3-methoxy-1,6-diazatetracyclo[7.6.1.0?,???.0???,???]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
3-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VVM1A8LM35 [DBID]
AIDS228089 [DBID]
AIDS-228089 [DBID]
NSC88929 [DBID]
UNII:VVM1A8LM35 [DBID]
UNII-VVM1A8LM35 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 397.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.2±27.9 °C
Index of Refraction: 1.721
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.72
ACD/KOC (pH 5.5): 917.41
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.47
ACD/KOC (pH 7.4): 943.23
Polar Surface Area: 44 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 178.4±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  505.1
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1374.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3139
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3397
 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):  0.000132 Pa (9.88E-007 mm Hg)
  Log Koa (Koawin est  ): 11.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9024 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  897.5
      Log Koc:  2.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+009  hours   (8.282E+007 days)
    Half-Life from Model Lake : 2.168E+010  hours   (9.034E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.33e-005       23.5         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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