ChemSpider 2D Image | 3,3,6,6-Tetramethyl-9-(4-methylphenyl)-10-pentyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C29H39NO2

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

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID20222842

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-(4-methylphenyl)-10-pentyl- [ACD/Index Name]
3,3,6,6-Tetramethyl-9-(4-methylphenyl)-10-pentyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-9-(4-methylphenyl)-10-pentyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-9-(4-méthylphényl)-10-pentyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 218.2±22.5 °C
Index of Refraction: 1.572
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89618.23
ACD/KOC (pH 5.5): 122015.31
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89683.20
ACD/KOC (pH 7.4): 122103.77
Polar Surface Area: 37 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 395.7±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.01642
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014251 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9203  (months      )
   Biowin4 (Primary Survey Model) :   3.0028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5427
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0079 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.569E+005
      Log Koc:  5.746 

 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 = 4.664 (BCF = 4.617e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.114E+006  hours   (4.641E+004 days)
    Half-Life from Model Lake : 1.215E+007  hours   (5.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0108          1.13         1000       
   Water     1.52            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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