ChemSpider 2D Image | 3-Methoxy-9(10H)-acridinone | C14H11NO2

3-Methoxy-9(10H)-acridinone

  • Molecular FormulaC14H11NO2
  • Average mass225.243 Da
  • Monoisotopic mass225.078979 Da
  • ChemSpider ID4956586

More details:






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

3-Methoxy-9(10H)-acridinon [German] [ACD/IUPAC Name]
3-Methoxy-9(10H)-acridinone [ACD/IUPAC Name]
3-Méthoxy-9(10H)-acridinone [French] [ACD/IUPAC Name]
3-Methoxyacridin-9(10H)-one
9(10H)-Acridinone, 3-methoxy- [ACD/Index Name]
3-methoxy-10H-acridin-9-one
3-methoxy-9,10-dihydroacridin-9-one
3-methoxyacridin-9-one
61736-68-3 [RN]
MO-A-9

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.6±25.7 °C
Index of Refraction: 1.618
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 436.20
ACD/KOC (pH 5.5): 2698.31
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 436.20
ACD/KOC (pH 7.4): 2698.32
Polar Surface Area: 38 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 182.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-006  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  981.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2067.7 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 :   2.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0660
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7727
 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):  0.00627 Pa (4.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000479 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8634 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.25
      Log Koc:  1.402 

 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 = -0.172 (BCF = 0.6728)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+006  hours   (1.769E+005 days)
    Half-Life from Model Lake : 4.631E+007  hours   (1.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00212         0.936        1000       
   Water     27.6            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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