ChemSpider 2D Image | melicopicine | C18H19NO5

melicopicine

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID91488

More details:






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

1,2,3,4-Tetramethoxy-10-methyl-9(10H)-acridinon [German] [ACD/IUPAC Name]
1,2,3,4-Tetramethoxy-10-methyl-9(10H)-acridinone [ACD/IUPAC Name]
1,2,3,4-Tétraméthoxy-10-méthyl-9(10H)-acridinone [French] [ACD/IUPAC Name]
1,2,3,4-Tetramethoxy-10-methylacridin-9(10H)-one
517-73-7 [RN]
9(10H)-Acridinone, 1,2,3,4-tetramethoxy-10-methyl- [ACD/Index Name]
Acridin-9(10H)-one, 10-methyl-1,2,3,4-tetramethoxy-
melicopicine
MFCD00016882
1,2,3,4-TETRAMETHOXY-10-METHYL-9,10-DIHYDROACRIDIN-9-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10722 [DBID]
NCI60_003789 [DBID]
NSC402921 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2654 (estimated with error: 89) NIST Spectra mainlib_15362
    • Retention Index (Linear):

      2736 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 517737; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chosson, E.; Verite, P.; Blanckaert, A.; Seguin, E.; Litaudon, M.; Sevenet, T., Non polar compounds from the bark of Sarcomelicope follicularis, Biochem. Syst. Ecol., 31, 2003, 1185-1188.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.6±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.35
ACD/KOC (pH 5.5): 846.44
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.35
ACD/KOC (pH 7.4): 846.44
Polar Surface Area: 57 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 269.6±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  5606
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9971
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1594  (months      )
   Biowin4 (Primary Survey Model) :   3.0234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1940
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4392
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.00281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2496 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.975002 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.151 Min
   Fraction sorbed to airborne particulates (phi): 0.465 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+008  hours   (1.306E+007 days)
    Half-Life from Model Lake : 3.419E+009  hours   (1.425E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.88e-005       0.36         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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