ChemSpider 2D Image | 1,1'-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene) | C22H26O6

1,1'-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID4943576

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)
1,1'-[(1E,3E)-1,3-Butadien-1,4-diyl]bis(3,4,5-trimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[(1E,3E)-1,3-Butadiene-1,4-diyl]bis(3,4,5-trimethoxybenzene) [ACD/IUPAC Name]
1,1'-[(1E,3E)-1,3-Butadiène-1,4-diyl]bis(3,4,5-triméthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(1E,3E)-1,3-butadiene-1,4-diyl]bis[3,4,5-trimethoxy- [ACD/Index Name]
123220-48-4 [RN]
JS 3
JS-3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 224.4±30.0 °C
Index of Refraction: 1.573
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 253.24
ACD/KOC (pH 5.5): 1828.32
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 253.24
ACD/KOC (pH 7.4): 1828.32
Polar Surface Area: 55 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 343.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.7693
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0094409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-012  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3550
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   3.7529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7939
   Biowin6 (MITI Non-Linear Model):   0.5042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7509
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  18.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.9776 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.195 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.739E+006
      Log Koc:  6.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.621 (BCF = 418.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      189.5  hours   (7.894 days)
    Half-Life from Model Lake :       2232  hours   (92.99 days)

 Removal In Wastewater Treatment:
    Total removal:              45.94  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.31  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00513         0.179        1000       
   Water     12.2            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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