ChemSpider 2D Image | (2-Acetoxy-4,6-dimethyl-1,3-phenylene)bis(methylene) diacetate | C16H20O6

(2-Acetoxy-4,6-dimethyl-1,3-phenylene)bis(methylene) diacetate

  • Molecular FormulaC16H20O6
  • Average mass308.326 Da
  • Monoisotopic mass308.125977 Da
  • ChemSpider ID721300

More details:

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

(2-Acetoxy-4,6-dimethyl-1,3-phenylen)dimethylen-diacetat [German] [ACD/IUPAC Name]
(2-Acetoxy-4,6-dimethyl-1,3-phenylene)bis(methylene) diacetate [ACD/IUPAC Name]
1,3-Benzenedimethanol, 2-(acetyloxy)-4,6-dimethyl-, diacetate [ACD/Index Name]
Diacétate de (2-acétoxy-4,6-diméthyl-1,3-phénylène)diméthylène [French] [ACD/IUPAC Name]
[2-acetyloxy-3-(acetyloxymethyl)-4,6-dimethylphenyl]methyl acetate
2-(acetyloxy)-3-[(acetyloxy)methyl]-4,6-dimethylbenzyl acetate
342043-14-5 [RN]
AC1LGRML
AGN-PC-0JWMGH
BJCFQTNTWVTDMM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222086 [DBID]
ZINC00345445 [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: 402.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 175.6±28.8 °C
    Index of Refraction: 1.509
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.06
    ACD/KOC (pH 5.5): 522.87
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.06
    ACD/KOC (pH 7.4): 522.87
    Polar Surface Area: 79 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 265.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-005  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  39.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2326
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7887  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8070
   Biowin6 (MITI Non-Linear Model):   0.8186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2593
 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):  0.00805 Pa (6.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.39 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7296 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2746
      Log Koc:  3.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.734E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.627  days   
  Kb Half-Life at pH 7:      46.268  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.502 (BCF = 31.79)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+006  hours   (7.86E+004 days)
    Half-Life from Model Lake : 2.058E+007  hours   (8.574E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00969         10.8         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 765 hr

    Click to predict properties on the Chemicalize site


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