ChemSpider 2D Image | 9,10-Diethynylanthracene | C18H10

9,10-Diethynylanthracene

  • Molecular FormulaC18H10
  • Average mass226.272 Da
  • Monoisotopic mass226.078247 Da
  • ChemSpider ID11640394

More details:

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

9,10-Diethinylanthracen [German] [ACD/IUPAC Name]
9,10-Diethynylanthracene [ACD/IUPAC Name]
9,10-Diéthynylanthracène [French] [ACD/IUPAC Name]
Anthracene, 9,10-diethynyl- [ACD/Index Name]
18512-55-5 [RN]
9,10-bis(ethynyl)anthracene
MFCD06796424

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 415.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±0.8 kJ/mol
    Flash Point: 198.2±15.4 °C
    Index of Refraction: 1.718
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3904.39
    ACD/KOC (pH 5.5): 12954.71
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3904.39
    ACD/KOC (pH 7.4): 12954.71
    Polar Surface Area: 0 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 192.8±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.1687
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -3.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0060
     BioHC Half-Life (days)     : 101.3946

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2911 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+005
      Log Koc:  5.336 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      356.7  hours   (14.86 days)
    Half-Life from Model Lake :       4017  hours   (167.4 days)

 Removal In Wastewater Treatment:
    Total removal:              73.56  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.88  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           10.3         1000       
   Water     12.5            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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