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ChemSpider 2D Image | N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one | C17H17NO6

N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one

  • Molecular FormulaC17H17NO6
  • Average mass331.320 Da
  • Monoisotopic mass331.105591 Da
  • ChemSpider ID4589592

More details:

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

1,3-Dihydroxy-2,5,6-trimethoxy-10-methyl-9(10H)-acridinon [German] [ACD/IUPAC Name]
1,3-Dihydroxy-2,5,6-trimethoxy-10-methyl-9(10H)-acridinone [ACD/IUPAC Name]
1,3-Dihydroxy-2,5,6-triméthoxy-10-méthyl-9(10H)-acridinone [French] [ACD/IUPAC Name]
107259-49-4 [RN]
9(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl- [ACD/Index Name]
N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one
1,3-DIHYDROXY-2,5,6-TRIMETHOXY-10-METHYL-9,10-DIHYDROACRIDIN-9-ONE
1,3-DIHYDROXY-2,5,6-TRIMETHOXY-10-METHYLACRIDIN-9-ONE
Atalafoline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.06
ACD/KOC (pH 5.5): 657.04
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 107.51
Polar Surface Area: 88 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 242.5±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  1353
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0602
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2270  (months      )
   Biowin4 (Primary Survey Model) :   3.1965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3665
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.8175 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.540 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.775002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.834 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.362E+012  hours   (1.401E+011 days)
    Half-Life from Model Lake : 3.668E+013  hours   (1.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.78e-006       0.334        1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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