ChemSpider 2D Image | 9-(4-Butoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C31H43NO4

9-(4-Butoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC31H43NO4
  • Average mass493.677 Da
  • Monoisotopic mass493.319214 Da
  • ChemSpider ID3112393

More details:

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

1,8(2H,5H)-Acridinedione, 9-(4-butoxy-3-methoxyphenyl)-3,4,6,7,9,10-hexahydro-3,3,6,6-tetramethyl-10-propyl- [ACD/Index Name]
9-(4-Butoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
9-(4-Butoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
9-(4-Butoxy-3-méthoxyphényl)-3,3,6,6-tétraméthyl-10-propyl-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: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34731.60
ACD/KOC (pH 5.5): 61916.20
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34740.03
ACD/KOC (pH 7.4): 61931.23
Polar Surface Area: 56 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 439.4±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-010 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):  0.0004644
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003142 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 :   4.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -11.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3800
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2635
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9275
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 18.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  2.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.0114 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.618 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.99E+005
      Log Koc:  5.299 

 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 = 4.408 (BCF = 2.56e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+010  hours   (1.086E+009 days)
    Half-Life from Model Lake : 2.844E+011  hours   (1.185E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.000222        0.562        1000       
   Water     0.639           4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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