ChemSpider 2D Image | 3,3,6,6-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-1,8-acridinedione | C17H21NO2

3,3,6,6-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-1,8-acridinedione

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID532091

More details:

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

1,8(2H,5H)-Acridinedione, 3,4,6,7-tetrahydro-3,3,6,6-tetramethyl- [ACD/Index Name]
3,3,6,6-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-1,8-acridinedione
3,3,6,6-Tetramethyl-3,4,6,7-tetrahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-3,4,6,7-tetrahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-3,4,6,7-tétrahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-3,4,6,7-tetrahydro-2H,5H-acridine-1,8-dione
1,8(2H,5H)-ACRIDINEDIONE,3,4,6,7-TETRAHYDRO-3,3,6,6-TETRAMETHYL-
27361-25-7 [RN]
3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
3,3,6,6-TETRAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-1,8-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000332494 [DBID]
SMR000221792 [DBID]
ZINC00053876 [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: 413.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 205.6±34.9 °C
Index of Refraction: 1.537
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 708.34
ACD/KOC (pH 5.5): 3816.67
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 709.03
ACD/KOC (pH 7.4): 3820.37
Polar Surface Area: 47 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 246.1±3.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  4.654
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42685 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 :   2.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.447E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -7.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2642
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1303  (months      )
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4880
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 11.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9227 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  610.8
      Log Koc:  2.786 

 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 = 2.533 (BCF = 341.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.344E+005  hours   (1.81E+004 days)
    Half-Life from Model Lake :  4.74E+006  hours   (1.975E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0089          1.91         1000       
   Water     9.02            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  4.39            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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