ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 4-[(4-acetyl-2-methoxybenzyl)oxy]-3-methoxybenzoate | C24H28O7

3,3-Dimethyl-2-oxobutyl 4-[(4-acetyl-2-methoxybenzyl)oxy]-3-methoxybenzoate

  • Molecular FormulaC24H28O7
  • Average mass428.475 Da
  • Monoisotopic mass428.183502 Da
  • ChemSpider ID1595496

More details:

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

3,3-Dimethyl-2-oxobutyl 4-[(4-acetyl-2-methoxybenzyl)oxy]-3-methoxybenzoate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-4-[(4-acetyl-2-methoxybenzyl)oxy]-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-[(4-Acétyl-2-méthoxybenzyl)oxy]-3-méthoxybenzoate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxy-, 3,3-dimethyl-2-oxobutyl 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: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 250.4±30.2 °C
Index of Refraction: 1.536
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.65
ACD/KOC (pH 5.5): 2265.39
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.65
ACD/KOC (pH 7.4): 2265.39
Polar Surface Area: 88 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 371.3±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  1.309
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9432
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9610  (months      )
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.4448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6074
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  2.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2265 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1885
      Log Koc:  3.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.384  days   
  Kb Half-Life at pH 7:       1.735  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.338 (BCF = 21.76)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+011  hours   (4.279E+009 days)
    Half-Life from Model Lake :  1.12E+012  hours   (4.669E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       3.68e-006       9.43         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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