ChemSpider 2D Image | 1,2-Ethanediyl bis(3,4,5-trimethoxybenzoate) | C22H26O10

1,2-Ethanediyl bis(3,4,5-trimethoxybenzoate)

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID51559

More details:






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

1,2-Ethandiyl-bis(3,4,5-trimethoxybenzoat) [German] [ACD/IUPAC Name]
1,2-Ethanediyl bis(3,4,5-trimethoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediyl ester [ACD/Index Name]
Bis(3,4,5-triméthoxybenzoate) de 1,2-éthanediyle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxybenzoic acid 1,2-ethanediyl ester
97209-93-3 [RN]
Di-O-(3,4,5-trimethoxybenzoyl)ethylene glycol

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

BRN 5662594 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 217.8±21.8 °C
Index of Refraction: 1.529
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.90
ACD/KOC (pH 5.5): 959.61
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.90
ACD/KOC (pH 7.4): 959.61
Polar Surface Area: 108 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 370.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  14.95
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-016  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6729
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1354  (months      )
   Biowin4 (Primary Survey Model) :   4.1185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3651
   Biowin6 (MITI Non-Linear Model):   0.9783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4407
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3816 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.382E+004
      Log Koc:  4.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.510E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.560  days   
  Kb Half-Life at pH 7:     145.597  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.099 (BCF = 12.57)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.061E+006  hours   (1.275E+005 days)
    Half-Life from Model Lake : 3.339E+007  hours   (1.391E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0394          2.53         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement