ChemSpider 2D Image | 1,3-Bis(phenylethynyl)benzene | C22H14

1,3-Bis(phenylethynyl)benzene

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID11428435

More details:

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

1,3-Bis(phenylethinyl)benzol [German] [ACD/IUPAC Name]
1,3-Bis(phenylethynyl)benzene [ACD/IUPAC Name]
1,3-Bis(phényléthynyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1,3-bis(2-phenylethynyl)- [ACD/Index Name]
1,1'-[1,3-Phenylenedi(ethyne-2,1-diyl)]dibenzene
1,3-Bis(2-phenylethynyl)benzene
13141-36-1 [RN]
BENZENE, 1,3-BIS(PHENYLETHYNYL)-
MFCD00185057

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±0.8 kJ/mol
    Flash Point: 230.9±18.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 38629.95
    ACD/KOC (pH 5.5): 66819.54
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38629.95
    ACD/KOC (pH 7.4): 66819.54
    Polar Surface Area: 0 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 241.7±5.0 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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-008  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.1105
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8257
     BioHC Half-Life (days)     :   6.6944

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5736 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.269 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.864000 E-17 cm3/molecule-sec
      Half-Life =     1.326 Days (at 7E11 mol/cm3)
      Half-Life =     31.833 Hrs
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 3.962 (BCF = 9163)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1550  hours   (64.57 days)
    Half-Life from Model Lake : 1.705E+004  hours   (710.3 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0669          3.97         1000       
   Water     3.84            900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement