ChemSpider 2D Image | 1,1'-[(3E)-3-Hexene-3,4-diyl]bis(3,4-dimethoxybenzene) | C22H28O4

1,1'-[(3E)-3-Hexene-3,4-diyl]bis(3,4-dimethoxybenzene)

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID2300275
  • Double-bond stereo - Double-bond stereo


More details:






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

1,1'-[(3E)-3-Hexen-3,4-diyl]bis(3,4-dimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[(3E)-3-Hexene-3,4-diyl]bis(3,4-dimethoxybenzene) [ACD/IUPAC Name]
1,1'-[(3E)-3-Hexène-3,4-diyl]bis(3,4-diméthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(E)-1,2-diethyl-1,2-ethenediyl]bis[3,4-dimethoxy- [ACD/Index Name]
3,4-Bdph
3,4-Bis(3',3'-dimethoxypenyl)-trans-3-hexene
3,4-Bis(3',3'-dimethoxyphenyl)-3-hexene
82846-25-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 467.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 116.6±34.2 °C
Index of Refraction: 1.534
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2255.98
ACD/KOC (pH 5.5): 8748.11
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2255.98
ACD/KOC (pH 7.4): 8748.11
Polar Surface Area: 37 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 341.4±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.05273
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -6.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1055
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1789  (months      )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.3148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5501
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 12.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.4969 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 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): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+006
      Log Koc:  6.050 

 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 = 3.836 (BCF = 6856)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+005  hours   (7021 days)
    Half-Life from Model Lake : 1.838E+006  hours   (7.66E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.000338        0.0254       1000       
   Water     3.43            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 3.58e+003 hr




                    

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