ChemSpider 2D Image | (1,5,5,7,8,12-Hexamethoxy-6-oxo-5,6-dihydro-3-tetraphenyl)methyl acetate | C27H28O9

(1,5,5,7,8,12-Hexamethoxy-6-oxo-5,6-dihydro-3-tetraphenyl)methyl acetate

  • Molecular FormulaC27H28O9
  • Average mass496.506 Da
  • Monoisotopic mass496.173340 Da
  • ChemSpider ID9342969

More details:

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

(1,5,5,7,8,12-Hexamethoxy-6-oxo-5,6-dihydro-3-tetraphenyl)methyl acetate [ACD/IUPAC Name]
(1,5,5,7,8,12-Hexamethoxy-6-oxo-5,6-dihydro-3-tetraphenyl)methyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1,5,5,7,8,12-hexaméthoxy-6-oxo-5,6-dihydro-3-tétraphényl)méthyle [French] [ACD/IUPAC Name]
Benz[a]anthracen-6(5H)-one, 3-[(acetyloxy)methyl]-1,5,5,7,8,12-hexamethoxy- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 287.0±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2517.50
ACD/KOC (pH 5.5): 9462.57
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2517.50
ACD/KOC (pH 7.4): 9462.57
Polar Surface Area: 99 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 376.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.23E-011 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):  0.00784
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -15.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3412
   Biowin2 (Non-Linear Model)     :   0.4990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7577  (months      )
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5362
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5621
 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):  5.64E-009 Pa (4.23E-011 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  532 
       Octanol/air (Koa) model:  4.93E+007 
   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 = 290.6149 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.499 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2909
      Log Koc:  3.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.952 (BCF = 89.54)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+014  hours   (1.288E+013 days)
    Half-Life from Model Lake : 3.373E+015  hours   (1.405E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       7.05e-007       0.883        1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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