ChemSpider 2D Image | 3,3,6,6,10-Pentamethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C24H29NO2

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

  • Molecular FormulaC24H29NO2
  • Average mass363.493 Da
  • Monoisotopic mass363.219818 Da
  • ChemSpider ID1459593

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-3,3,6,6,10-pentamethyl-9-phenyl- [ACD/Index Name]
3,3,6,6,10-Pentamethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
3,3,6,6,10-Pentamethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
3,3,6,6,10-Pentaméthyl-9-phényl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
3,3,6,6,10-Pentamethyl-9-phenyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
179398-54-0 [RN]
3,3,6,6,10-pentamethyl-9-phenyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

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

ZINC02267947 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 207.4±22.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1487.84
    ACD/KOC (pH 5.5): 6493.47
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1488.28
    ACD/KOC (pH 7.4): 6495.38
    Polar Surface Area: 37 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 46.5±5.0 dyne/cm
    Molar Volume: 315.5±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  0.1886
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50598 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 :   3.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1978
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6203  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0289
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9093
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 15.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5970 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 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): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.721E+004
      Log Koc:  4.236 

 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 = 3.298 (BCF = 1988)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.226E+008  hours   (1.344E+007 days)
    Half-Life from Model Lake : 3.519E+009  hours   (1.466E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       4.5e-005        0.653        1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  18.9            3.89e+004    0          
     Persistence Time: 9.95e+003 hr

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