ChemSpider 2D Image | 9-[4-(Dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone | C26H32N2O4

9-[4-(Dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID12557070

More details:

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

1(2H)-Acridinone, 9-[4-(dimethylamino)phenyl]-3,4,9,10-tetrahydro-6,7,8-trimethoxy-3,3-dimethyl- [ACD/Index Name]
9-[4-(Dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinon [German] [ACD/IUPAC Name]
9-[4-(Dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone [ACD/IUPAC Name]
9-[4-(Diméthylamino)phényl]-6,7,8-triméthoxy-3,3-diméthyl-3,4,9,10-tétrahydro-1(2H)-acridinone [French] [ACD/IUPAC Name]
847462-67-3 [RN]
9-(4-Dimethylamino-phenyl)-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-2H-acridin-1-one
9-[4-(dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-2,3,4,9,10-pentahydroacridin-1-one
9-[4-(dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
9-[4-(dimethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-3,4,9,10-tetrahydroacridin-1(2H)-one
MFCD06754254

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.0±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1748.30
    ACD/KOC (pH 5.5): 6864.30
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2152.98
    ACD/KOC (pH 7.4): 8453.21
    Polar Surface Area: 60 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 361.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.4546
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3740
   Biowin2 (Non-Linear Model)     :   0.1021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0156
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0642
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  1.3E+005 
   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 = 268.7034 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.660 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.053E+005
      Log Koc:  5.022 

 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 = 2.546 (BCF = 351.7)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+012  hours   (6.663E+010 days)
    Half-Life from Model Lake : 1.744E+013  hours   (7.269E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       7.81e-007       0.76         1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.92            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

    Click to predict properties on the Chemicalize site


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