ChemSpider 2D Image | MFCD00755105 | C26H33NO2

MFCD00755105

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID852203

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-(1-methylethyl)phenyl]- [ACD/Index Name]
3,3,6,6-tetramethyl-9-[4-(propan-2-yl)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
9-(4-isopropylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
9-(4-Isopropylphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
9-(4-Isopropylphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
9-(4-Isopropylphényl)-3,3,6,6-tétraméthyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
9-(4-Isopropylphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
MFCD00755105
3,3,6,6-tetramethyl-9-(4-propan-2-ylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
3,3,6,6-tetramethyl-9-[4-(methylethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
More...

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

A1264/0057777 [DBID]
AG-205/36564040 [DBID]
BAS 00713415 [DBID]
ChemDiv1_025152 [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: 537.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 150.7±30.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 116.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5992.16
    ACD/KOC (pH 5.5): 17602.60
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5992.60
    ACD/KOC (pH 7.4): 17603.90
    Polar Surface Area: 46 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 44.6±5.0 dyne/cm
    Molar Volume: 349.1±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.5207
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071436 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 :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9408
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5475 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.702E+004
      Log Koc:  4.826 

 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 = 3.655 (BCF = 4514)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.786E+008  hours   (1.578E+007 days)
    Half-Life from Model Lake :  4.13E+009  hours   (1.721E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.000214        0.655        1000       
   Water     1.72            4.32e+003    1000       
   Soil      66.4            8.64e+003    1000       
   Sediment  31.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement