ChemSpider 2D Image | MFCD07115469 | C13H14O6

MFCD07115469

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID62651

More details:

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

(2-Acetoxyphenyl)methylen-diacetat [German] [ACD/IUPAC Name]
(2-Acetoxyphenyl)methylene diacetate [ACD/IUPAC Name]
(ACETYLOXY)[2-(ACETYLOXY)PHENYL]METHYL ACETATE
2-Hydroxy-toluene-α,α-diol, triacetate
634-20-8 [RN]
Diacétate de (2-acétoxyphényl)méthylène [French] [ACD/IUPAC Name]
Methanediol, (2-(acetyloxy)phenyl)-, diacetate
Methanediol, [2- (acetyloxy)phenyl]-, diacetate
Methanediol, 1-[2-(acetyloxy)phenyl]-, 1,1-diacetate
Methanediol, 1-[2-(acetyloxy)phenyl]-, diacetate [ACD/Index Name]
More...

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

AIDS017922 [DBID]
AIDS-017922 [DBID]
NSC 4040 [DBID]
NSC 51946 [DBID]
NSC4040 [DBID]
NSC51946 [DBID]
ZINC01672965 [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: 352.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 154.1±23.8 °C
    Index of Refraction: 1.507
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.40
    ACD/KOC (pH 5.5): 159.74
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.40
    ACD/KOC (pH 7.4): 159.74
    Polar Surface Area: 79 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 217.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000596  (Modified Grain method)
    Subcooled liquid VP: 0.000645 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):  2020
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3062.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1433
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0314  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9756
   Biowin6 (MITI Non-Linear Model):   0.9516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7643
 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):  0.086 Pa (0.000645 mm Hg)
  Log Koa (Koawin est  ): 8.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  0.000205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4907 E-12 cm3/molecule-sec
      Half-Life =     1.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.8
      Log Koc:  2.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.429E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.613  days   
  Kb Half-Life at pH 7:      56.132  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+006  hours   (9.829E+004 days)
    Half-Life from Model Lake : 2.573E+007  hours   (1.072E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00891         30.2         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 618 hr

    Click to predict properties on the Chemicalize site


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