ChemSpider 2D Image | (3E)-3-Hexene-3,4-diyldi-4,1-phenylene diacetate | C22H24O4

(3E)-3-Hexene-3,4-diyldi-4,1-phenylene diacetate

  • Molecular FormulaC22H24O4
  • Average mass352.424 Da
  • Monoisotopic mass352.167450 Da
  • ChemSpider ID2297470
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Hexen-3,4-diyldi-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(3E)-3-Hexene-3,4-diyldi-4,1-phenylene diacetate [ACD/IUPAC Name]
Diacétate de (3E)-3-hexène-3,4-diyldi-4,1-phénylène [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(E)-1,2-diethyl-1,2-ethenediyl]bis-, diacetate [ACD/Index Name]
[4-[(E)-2-(4-Acetoxyphenyl)-1-ethyl-but-1-enyl]phenyl] acetate
3,4-BIS(P-HYDROXYPHENYL)-3-HEXENE 4,4'-DIPALMITATE
6533-53-5 [RN]
  • Gas Chromatography
    • Retention Index (Linear):

      2514 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 6533535; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 225.8±21.6 °C
Index of Refraction: 1.550
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7334.51
ACD/KOC (pH 5.5): 20343.40
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7334.51
ACD/KOC (pH 7.4): 20343.40
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 320.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-007  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.06742
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -5.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.2977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1500
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.0478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0681 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.165E+004
      Log Koc:  4.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.139E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.938  days   
  Kb Half-Life at pH 7:      19.380  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.762 (BCF = 5779)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+004  hours   (591 days)
    Half-Life from Model Lake : 1.549E+005  hours   (6454 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000554        0.0255       1000       
   Water     5.2             900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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