ChemSpider 2D Image | 5,12-bisnaphthacene | C34H20


  • Molecular FormulaC34H20
  • Average mass428.523 Da
  • Monoisotopic mass428.156494 Da
  • ChemSpider ID79226

More details:

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

242-605-4 [EINECS]
5,12-Bis(phenylethinyl)tetracen [German] [ACD/IUPAC Name]
5,12-Bis(phenylethynyl)tetracene [ACD/IUPAC Name]
5,12-Bis(phényléthynyl)tétracène [French] [ACD/IUPAC Name]
Naphthacene, 5,12-bis(2-phenylethynyl)- [ACD/Index Name]
Naphthacene, 5,12-bis(phenylethynyl)-
18826-29-4 [RN]

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

471151_SIAL [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±0.8 kJ/mol
Flash Point: 369.5±18.1 °C
Index of Refraction: 1.784
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.03
ACD/LogD (pH 5.5): 9.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4013451.50
ACD/LogD (pH 7.4): 9.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4013451.50
Polar Surface Area: 0 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 340.4±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) =  9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  1.034e-006
       log Kow used: 9.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2854e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.58  (KowWin est)
  Log Kaw used:  -7.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1424
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5370  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3984
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6362
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7043
     BioHC Half-Life (days)     : 506.1753

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 17.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  3.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9038 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+009
      Log Koc:  9.591 

 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 = 1.272 (BCF = 18.7)
       log Kow used: 9.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+006  hours   (8.603E+004 days)
    Half-Life from Model Lake : 2.252E+007  hours   (9.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0121          3.33         1000       
   Water     0.725           4.32e+003    1000       
   Soil      41.3            8.64e+003    1000       
   Sediment  57.9            3.89e+004    0          
     Persistence Time: 1.11e+004 hr


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