ChemSpider 2D Image | MFCD00511128 | C17H23NO2

MFCD00511128

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID336674

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- [ACD/Index Name]
3,3,6,6-Tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
3,3,6,6-TETRAMETHYL-3,4,6,7,9,10-HEXAHYDRO-2H,5H-ACRIDINE-1,8-DIONE
3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
MFCD00511128
2645-77-4 [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-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS143747 [DBID]
AIDS-143747 [DBID]
NCI60_022471 [DBID]
NSC665130 [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: 421.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 149.4±28.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 77.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.94
    ACD/KOC (pH 5.5): 469.77
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.94
    ACD/KOC (pH 7.4): 469.85
    Polar Surface Area: 46 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 240.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  28.4
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -9.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3730
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9784  (months      )
   Biowin4 (Primary Survey Model) :   2.9664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5135
 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):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 13.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  3.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6900 E-12 cm3/molecule-sec
      Half-Life =     2.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.1
      Log Koc:  2.926 

 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 = 0.980 (BCF = 9.553)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+008  hours   (1.141E+007 days)
    Half-Life from Model Lake : 2.986E+009  hours   (1.244E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.79e-005       54.7         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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