ChemSpider 2D Image | 1,1'-[(2E)-2-Butene-2,3-diyl]bis(2,4-dimethylbenzene) | C20H24

1,1'-[(2E)-2-Butene-2,3-diyl]bis(2,4-dimethylbenzene)

  • Molecular FormulaC20H24
  • Average mass264.405 Da
  • Monoisotopic mass264.187805 Da
  • ChemSpider ID1376570

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-[(2E)-2-Buten-2,3-diyl]bis(2,4-dimethylbenzol) [German] [ACD/IUPAC Name]
1,1'-[(2E)-2-Butene-2,3-diyl]bis(2,4-dimethylbenzene) [ACD/IUPAC Name]
1,1'-[(2E)-2-Butène-2,3-diyl]bis(2,4-diméthylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(E)-1,2-dimethyl-1,2-ethenediyl]bis[2,4-dimethyl- [ACD/Index Name]
1-[(E)-3-(2,4-dimethylphenyl)but-2-en-2-yl]-2,4-dimethylbenzene
1-[2-(2,4-dimethylphenyl)-1-methyl-1-propenyl]-2,4-dimethylbenzene
720671-24-9 [RN]
SGKCKRLHAPBOOU-ISLYRVAYSA-N

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

AB-131/42301378 [DBID]
ZINC02077566 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 359.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±0.8 kJ/mol
    Flash Point: 184.1±17.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.78
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 68508.79
    ACD/KOC (pH 5.5): 100694.99
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 68508.79
    ACD/KOC (pH 7.4): 100694.99
    Polar Surface Area: 0 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 277.5±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 7.35E-005 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):  0.00422
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -1.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.8267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1415
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3827
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5276
     BioHC Half-Life (days)     :   3.3702

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0098 Pa (7.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.000859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.0643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8028 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 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): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.167E+005
      Log Koc:  5.620 

 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 = 3.703 (BCF = 5047)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000451 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.77  hours
    Half-Life from Model Lake :      177.5  hours   (7.395 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000402        0.0255       1000       
   Water     1.94            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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