ChemSpider 2D Image | Methyl 4-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl]benzoate | C24H28O3

Methyl 4-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl]benzoate

  • Molecular FormulaC24H28O3
  • Average mass364.477 Da
  • Monoisotopic mass364.203857 Da
  • ChemSpider ID9901014

More details:






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

153559-45-6 [RN]
4-[(3,5,5,8,8-Pentaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)carbonyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl]benzoate [ACD/IUPAC Name]
Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate
Methyl-4-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)carbonyl]benzoat [German] [ACD/IUPAC Name]
[153559-45-6]
13,14-Didehydromatridin-15-one [ACD/IUPAC Name]
153559-45-7 [RN]
4-[(5,6,7,8-TETRAHYDRO-3,5,5,8,8-PENTAMETHYL-2-NAPHTHALENYL)CARBONYL]-BENZOIC ACID METHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 203.3±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 81885.60
ACD/KOC (pH 5.5): 114407.38
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 81885.60
ACD/KOC (pH 7.4): 114407.38
Polar Surface Area: 43 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 345.4±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 8.34E-007 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):  0.007396
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14351 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -4.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3872
   Biowin2 (Non-Linear Model)     :   0.1206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.2217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3117
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2986
 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):  0.000111 Pa (8.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4644 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.392E+004
      Log Koc:  4.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.880E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.677  days   
  Kb Half-Life at pH 7:     206.768  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.721 (BCF = 5263)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4527  hours   (188.6 days)
    Half-Life from Model Lake : 4.955E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0128          1.28         1000       
   Water     1.65            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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