ChemSpider 2D Image | MFCD00020680 | C20H22O6

MFCD00020680

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID60471

More details:

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

1,2-Ethandiylbis(oxy-2,1-ethandiyl)-dibenzoat [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(oxy-2,1-ethanediyl) dibenzoate [ACD/IUPAC Name]
120-56-9 [RN]
204-408-1 [EINECS]
51747-38-7 [RN]
Dibenzoate de 1,2-éthanediylbis(oxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
ethane-1,2-diylbis(oxyethane-2,1-diyl) dibenzoate
Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dibenzoate [ACD/Index Name]
Ethylenebis(oxyethylene) dibenzoate
MFCD00020680
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61TI5SZ2UA [DBID]
NSC 166503 [DBID]
NSC166503 [DBID]
UNII:61TI5SZ2UA [DBID]
UNII-61TI5SZ2UA [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: 443.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 191.8±23.2 °C
Index of Refraction: 1.543
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.51
ACD/KOC (pH 5.5): 1992.21
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.51
ACD/KOC (pH 7.4): 1992.21
Polar Surface Area: 71 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 304.9±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  23.93
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-012  atm-m3/mole
   Group Method:   6.43E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -9.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7150
   Biowin6 (MITI Non-Linear Model):   0.6538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3033
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9681 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.1
      Log Koc:  2.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.430 (BCF = 26.91)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.724E+011  hours   (7.182E+009 days)
    Half-Life from Model Lake :  1.88E+012  hours   (7.835E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       7.04e-008       7.79         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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