ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl (3,4,5-trimethoxyphenyl)acetate | C23H34O7

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl (3,4,5-trimethoxyphenyl)acetate

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID3106566

More details:






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

(3,4,5-Triméthoxyphényl)acétate de 2-[(2-isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl (3,4,5-trimethoxyphenyl)acetate [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl-(3,4,5-trimethoxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4,5-trimethoxy-, 2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 509.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 217.4±28.8 °C
Index of Refraction: 1.512
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3883.49
ACD/KOC (pH 5.5): 12905.04
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3883.49
ACD/KOC (pH 7.4): 12905.04
Polar Surface Area: 80 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 374.3±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-008  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  0.08937
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -7.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3452
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7868
   Biowin6 (MITI Non-Linear Model):   0.5179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5422
 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):  7.81E-005 Pa (5.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0384 
       Octanol/air (Koa) model:  3.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.6099 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.057E+004
      Log Koc:  4.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.003E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.410  hours  
  Kb Half-Life at pH 7:       2.671  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.262 (BCF = 1830)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.314E+006  hours   (1.797E+005 days)
    Half-Life from Model Lake : 4.706E+007  hours   (1.961E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00378         1.16         1000       
   Water     7.69            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  24.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement