ChemSpider 2D Image | 2,2-Propanediylbis(4,1-phenyleneoxy-2,1-ethanediyl) diacetate | C23H28O6

2,2-Propanediylbis(4,1-phenyleneoxy-2,1-ethanediyl) diacetate

  • Molecular FormulaC23H28O6
  • Average mass400.465 Da
  • Monoisotopic mass400.188599 Da
  • ChemSpider ID79365

More details:

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

19224-29-4 [RN]
2,2'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bisethyl diacetate
2,2-Propandiylbis(4,1-phenylenoxy-2,1-ethandiyl)-diacetat [German] [ACD/IUPAC Name]
2,2-Propanediylbis(4,1-phenyleneoxy-2,1-ethanediyl) diacetate [ACD/IUPAC Name]
2-[4-[2-[4-(2-acetyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl acetate
242-895-2 [EINECS]
Diacétate de 2,2-propanediylbis(4,1-phénylèneoxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
Ethanol, 2,2'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-, diacetate
Ethanol, 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-, diacetate [ACD/Index Name]
Propane-2,2-diylbis(4,1-phenyleneoxyethane-2,1-diyl) diacetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 496.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 213.1±28.8 °C
Index of Refraction: 1.524
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1376.48
ACD/KOC (pH 5.5): 6142.29
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1376.48
ACD/KOC (pH 7.4): 6142.29
Polar Surface Area: 71 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 356.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 6.05E-007 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):  0.2288
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9851
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9313
   Biowin6 (MITI Non-Linear Model):   0.8400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2238
 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):  8.07E-005 Pa (6.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7060 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.239  days   
  Kb Half-Life at pH 7:     152.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.018 (BCF = 1042)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.958E+007  hours   (1.649E+006 days)
    Half-Life from Model Lake : 4.318E+008  hours   (1.799E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.000495        3.68         1000       
   Water     8.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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