ChemSpider 2D Image | MFCD00027664 | C14H16O6

MFCD00027664

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID281690

More details:

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

1,2,4-Benzenetriol, 3,6-dimethyl-, triacetate [ACD/Index Name]
1,4-DIMETHYL-2,3,5-TRIACETOXYBENZENE
3,6-Dimethylbenzene-1,2,4-triyl triacetate [ACD/IUPAC Name]
3,6-Dimethylbenzol-1,2,4-triyl-triacetat [German] [ACD/IUPAC Name]
40853-36-9 [RN]
Acetic acid, 2,5-diacetoxy-3,6-dimethylphenyl ester
MFCD00027664
Triacétate de 3,6-diméthylbenzène-1,2,4-triyle [French] [ACD/IUPAC Name]
(3,4-diacetyloxy-2,5-dimethylphenyl) acetate

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

NSC254099 [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: 357.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 155.5±27.9 °C
Index of Refraction: 1.507
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.03
ACD/KOC (pH 5.5): 253.56
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.03
ACD/KOC (pH 7.4): 253.56
Polar Surface Area: 79 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 234.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  104.4
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2460
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0019
   Biowin6 (MITI Non-Linear Model):   0.9286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2739
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 8.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2735 E-12 cm3/molecule-sec
      Half-Life =     2.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  807.4
      Log Koc:  2.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.085E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.742  hours  
  Kb Half-Life at pH 7:       7.393  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.270 (BCF = 18.61)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.598E+004  hours   (3583 days)
    Half-Life from Model Lake : 9.381E+005  hours   (3.909E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.19            48.7         1000       
   Water     18.9            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 727 hr

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