ChemSpider 2D Image | Oxybis-5-methylbenzene-3,1,2-triyl tetraacetate | C22H22O9

Oxybis-5-methylbenzene-3,1,2-triyl tetraacetate

  • Molecular FormulaC22H22O9
  • Average mass430.405 Da
  • Monoisotopic mass430.126373 Da
  • ChemSpider ID2313918

More details:

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

1,2-Benzenediol, 3,3'-oxybis[5-methyl-, tetraacetate [ACD/Index Name]
Oxybis-5-methylbenzene-3,1,2-triyl tetraacetate [ACD/IUPAC Name]
Oxybis-5-methylbenzol-3,1,2-triyl-tetraacetat [German] [ACD/IUPAC Name]
Tetraacétate d'oxybis-5-méthylbenzène-3,1,2-triyle [French] [ACD/IUPAC Name]
3,3-Oxybis(5-methylcatechol) tetraacetate
3,3'-OXYBIS(5-METHYLCATECHOL) TETRAACETATE
68380-39-2 [RN]
Violaceol I tetraacetate

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

BRN 2685069 [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: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 220.8±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.29
ACD/KOC (pH 5.5): 566.61
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.29
ACD/KOC (pH 7.4): 566.61
Polar Surface Area: 114 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 343.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 5.97E-008 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):  0.6863
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4806
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1193
   Biowin6 (MITI Non-Linear Model):   0.9153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2580
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.96E-006 Pa (5.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  22.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9019 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+005
      Log Koc:  5.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.943E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.034  days   
  Kb Half-Life at pH 7:      20.345  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.420 (BCF = 262.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.035E+008  hours   (1.681E+007 days)
    Half-Life from Model Lake : 4.402E+009  hours   (1.834E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.000425        12.9         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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