ChemSpider 2D Image | 5-Acetyl-2-methoxybenzyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate | C29H34O4

5-Acetyl-2-methoxybenzyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate

  • Molecular FormulaC29H34O4
  • Average mass446.578 Da
  • Monoisotopic mass446.245697 Da
  • ChemSpider ID4196208

More details:

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

3-(3,4-Diméthylphényl)-1-adamantanecarboxylate de 5-acétyl-2-méthoxybenzyle [French] [ACD/IUPAC Name]
5-Acetyl-2-methoxybenzyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate [ACD/IUPAC Name]
5-Acetyl-2-methoxybenzyl-3-(3,4-dimethylphenyl)-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(3,4-dimethylphenyl)-, (5-acetyl-2-methoxyphenyl)methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 249.1±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 45829.21
ACD/KOC (pH 5.5): 75514.16
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 45829.21
ACD/KOC (pH 7.4): 75514.16
Polar Surface Area: 53 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 379.5±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-011  (Modified Grain method)
    Subcooled liquid VP: 8.45E-009 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):  0.0004376
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.5621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9982
 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):  1.13E-006 Pa (8.45E-009 mm Hg)
  Log Koa (Koawin est  ): 15.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0264 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.152E+005
      Log Koc:  5.789 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.833E-002  L/mol-sec
  Kb Half-Life at pH 8:     209.306  days   
  Kb Half-Life at pH 7:       5.730  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.046 (BCF = 1113)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.499E+006  hours   (3.124E+005 days)
    Half-Life from Model Lake :  8.18E+007  hours   (3.408E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00931         4.58         1000       
   Water     0.683           4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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