ChemSpider 2D Image | 9-(4-Ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C26H33NO4

9-(4-Ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID864059

More details:






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

1,8(2H,5H)-Acridinedione, 9-(4-ethoxy-3-methoxyphenyl)-3,4,6,7,9,10-hexahydro-3,3,6,6-tetramethyl- [ACD/Index Name]
9-(4-Ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
9-(4-Ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
9-(4-Éthoxy-3-méthoxyphényl)-3,3,6,6-tétraméthyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
352559-41-2 [RN]
9-(4-ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
9-(4-ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
9-(4-ethoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
AC1LKUSX
AGN-PC-0JZ60V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/14753046 [DBID]
BAS 02126116 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1131.63
    ACD/KOC (pH 5.5): 5338.70
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1131.69
    ACD/KOC (pH 7.4): 5338.98
    Polar Surface Area: 65 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 360.1±5.0 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) =  4.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
        Subcooled liquid VP: 3.23E-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):  4.416
           log Kow used: 4.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.11787 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.31E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.575E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.34  (KowWin est)
      Log Kaw used:  -12.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.865
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6640
       Biowin2 (Non-Linear Model)     :   0.2360
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6273  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0143  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3922
       Biowin6 (MITI Non-Linear Model):   0.0595
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3820
     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):  4.31E-007 Pa (3.23E-009 mm Hg)
      Log Koa (Koawin est  ): 16.865
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.97 
           Octanol/air (Koa) model:  1.8E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 238.8398 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.537 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
          Half-Life =     0.054 Days (at 7E11 mol/cm3)
          Half-Life =      1.307 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.295E+004
          Log Koc:  4.112 
    
     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 = 2.638 (BCF = 434.8)
           log Kow used: 4.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.648E+011  hours   (6.868E+009 days)
        Half-Life from Model Lake : 1.798E+012  hours   (7.493E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              47.43  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    46.97  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       4.96e-006       0.59         1000       
       Water     3.73            4.32e+003    1000       
       Soil      92.4            8.64e+003    1000       
       Sediment  3.84            3.89e+004    0          
         Persistence Time: 8.41e+003 hr
    
    
    
    
                        

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