ChemSpider 2D Image | 3,3,6,6-Tetramethyl-9-phenyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C26H33NO2

3,3,6,6-Tetramethyl-9-phenyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID867648

More details:

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

1,8(2H,5H)-Acridinedione, 3,4,6,7,9,10-hexahydro-3,3,6,6-tetramethyl-9-phenyl-10-propyl- [ACD/Index Name]
3,3,6,6-Tetramethyl-9-phenyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-9-phenyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-9-phényl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
3,3,6,6-tetramethyl-9-phenyl-10-propyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
3,3,6,6-tetramethyl-9-phenyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
664353-26-8 [RN]
HRHPOWSISNAKAL-UHFFFAOYSA-N

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

AH-487/41432779 [DBID]
ZINC00661335 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 211.2±22.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 116.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5953.48
    ACD/KOC (pH 5.5): 17520.08
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5955.23
    ACD/KOC (pH 7.4): 17525.23
    Polar Surface Area: 37 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 347.8±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-008 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):  0.008522
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026014 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4444
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0120
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7046
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  2.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5423 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.023E+005
      Log Koc:  5.306 

 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 = 3.516 (BCF = 3282)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+008  hours   (6.165E+006 days)
    Half-Life from Model Lake : 1.614E+009  hours   (6.726E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.000356        24.4         1000       
   Water     0.776           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.2            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement