ChemSpider 2D Image | MFCD00101440 | C16H18O8

MFCD00101440

  • Molecular FormulaC16H18O8
  • Average mass338.309 Da
  • Monoisotopic mass338.100159 Da
  • ChemSpider ID469835

More details:

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

1,4-Benzenedimethanol, 2,3-bis(acetyloxy)-, diacetate [ACD/Index Name]
2-(Acetyloxy)-3,6-bis[(acetyloxy)methyl]phenyl acetate
2-(acetyloxy)-3,6-di[(acetyloxy)methyl]phenyl acetate
3,6-Bis(acetoxymethyl)-1,2-phenylen-diacetat [German] [ACD/IUPAC Name]
3,6-Bis(acetoxymethyl)-1,2-phenylene diacetate [ACD/IUPAC Name]
Benzene, 1,2-diacetoxy-3,6-di(acetoxymethyl)-
Diacétate de 3,6-bis(acétoxyméthyl)-1,2-phénylène [French] [ACD/IUPAC Name]
MFCD00101440

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

ZINC00173696 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 176.7±28.8 °C
Index of Refraction: 1.510
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.93
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 122.93
Polar Surface Area: 105 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 270.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  131.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2832
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0124  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2755  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9873
   Biowin6 (MITI Non-Linear Model):   0.9317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9997
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 11.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6290 E-12 cm3/molecule-sec
      Half-Life =     1.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9152
      Log Koc:  3.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.241  days   
  Kb Half-Life at pH 7:      22.405  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.873 (BCF = 7.458)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+008  hours   (8.34E+006 days)
    Half-Life from Model Lake : 2.184E+009  hours   (9.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000109        33.6         1000       
   Water     22.4            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 714 hr

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