ChemSpider 2D Image | (4-Acetoxy-3-ethoxyphenyl)methylene diacetate | C15H18O7

(4-Acetoxy-3-ethoxyphenyl)methylene diacetate

  • Molecular FormulaC15H18O7
  • Average mass310.299 Da
  • Monoisotopic mass310.105255 Da
  • ChemSpider ID732380

More details:

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

(4-Acetoxy-3-ethoxyphenyl)methylen-diacetat [German] [ACD/IUPAC Name]
(4-Acetoxy-3-ethoxyphenyl)methylene diacetate [ACD/IUPAC Name]
Diacétate de (4-acétoxy-3-éthoxyphényl)méthylène [French] [ACD/IUPAC Name]
Methanediol, 1-[4-(acetyloxy)-3-ethoxyphenyl]-, diacetate [ACD/Index Name]
(acetyloxy)[4-(acetyloxy)-3-ethoxyphenyl]methyl acetate
[4-(acetyloxy)-3-ethoxyphenyl]methanediyl diacetate
[4-(acetyloxy)-3-ethoxyphenyl]methylene diacetate
[4-(diacetyloxymethyl)-2-ethoxyphenyl] acetate
4-(diacetyloxymethyl)-2-ethoxyphenyl acetate
486443-58-7 [RN]
More...

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

AN-655/15120354 [DBID]
ZINC00365774 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 391.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 170.9±27.9 °C
    Index of Refraction: 1.501
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.22
    ACD/KOC (pH 5.5): 220.89
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.22
    ACD/KOC (pH 7.4): 220.89
    Polar Surface Area: 88 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 257.6±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-005  (Modified Grain method)
    Subcooled liquid VP: 8.65E-005 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):  365.3
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2543
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0814
   Biowin6 (MITI Non-Linear Model):   0.9664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9842
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0115 Pa (8.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.00991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00931 
       Mackay model           :  0.0204 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7394 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715.2
      Log Koc:  2.854 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.547E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.186  days   
  Kb Half-Life at pH 7:      51.858  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.622 (BCF = 4.187)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+007  hours   (1.351E+006 days)
    Half-Life from Model Lake : 3.538E+008  hours   (1.474E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000646        5.27         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


    Advertisement