ChemSpider 2D Image | 1,1'-[(2Z)-2-Butene-2,3-diyl]dinaphthalene | C24H20

1,1'-[(2Z)-2-Butene-2,3-diyl]dinaphthalene

  • Molecular FormulaC24H20
  • Average mass308.416 Da
  • Monoisotopic mass308.156494 Da
  • ChemSpider ID2036385

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-[(2Z)-2-Buten-2,3-diyl]dinaphthalin [German] [ACD/IUPAC Name]
1,1'-[(2Z)-2-Butène-2,3-diyl]dinaphtalène [French] [ACD/IUPAC Name]
1,1'-[(2Z)-2-Butene-2,3-diyl]dinaphthalene [ACD/IUPAC Name]
Naphthalene, 1,1'-[(Z)-1,2-dimethyl-1,2-ethenediyl]bis- [ACD/Index Name]
1-[(Z)-3-naphthalen-1-ylbut-2-en-2-yl]naphthalene
68781-50-0 [RN]
AC1MBROR
AKOS004910090
MFCD06661572

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 473.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±0.8 kJ/mol
    Flash Point: 236.6±14.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 8.40
    ACD/LogD (pH 5.5): 7.56
    ACD/BCF (pH 5.5): 327635.09
    ACD/KOC (pH 5.5): 308666.88
    ACD/LogD (pH 7.4): 7.56
    ACD/BCF (pH 7.4): 327635.09
    ACD/KOC (pH 7.4): 308666.88
    Polar Surface Area: 0 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 280.6±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  0.0001327
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.578E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -3.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0896
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6591
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7227
     BioHC Half-Life (days)     :   5.2810

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8867 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 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): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.468E+006
      Log Koc:  6.873 

 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 = 3.480 (BCF = 3020)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      356.4  hours   (14.85 days)
    Half-Life from Model Lake :       4035  hours   (168.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000396        0.0254       1000       
   Water     1.93            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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