1,2,3,4-TETRAPHENYLNAPHTHALENE C34H24 structure – Flashcards

Flashcard maker : Tiffany Hanchett

Molecular Formula C34H24
Average mass 432.554 Da
Density 1.1±0.1 g/cm3
Boiling Point 486.1±40.0 °C at 760 mmHg
Flash Point 250.2±21.4 °C
Molar Refractivity 142.5±0.3 cm3
Polarizability 56.5±0.5 10-24cm3
Surface Tension 46.5±3.0 dyne/cm
Molar Volume 384.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200 °C Biosynth Q-102007
    • Experimental Boiling Point:

      486 °C Biosynth Q-102007
    • Experimental Flash Point:

      250 °C Biosynth Q-102007
    • Experimental Gravity:

      250 g/mL Biosynth Q-102007
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-102007
      H315; H319; H335 Biosynth Q-102007
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-102007
      Warning Biosynth Q-102007
  • Gas Chromatography
    • Retention Index (Kovats):

      3979 (estimated with error: 55) NIST Spectra mainlib_80529

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 72.3±0.8 kJ/mol
Flash Point: 250.2±21.4 °C
Index of Refraction: 1.663
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.57
ACD/LogD (pH 5.5): 8.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1579096.25
ACD/LogD (pH 7.4): 8.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1579096.25
Polar Surface Area: 0 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 384.7±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) = 10.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 650.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 282.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.92E-015 (Modified Grain method)
 Subcooled liquid VP: 3.51E-012 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): 3.555e-006
 log Kow used: 10.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.3257e-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 : 1.83E-008 atm-m3/mole
 Group Method: 1.47E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.877E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.23 (KowWin est)
 Log Kaw used: -6.126 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.356
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0540
 Biowin2 (Non-Linear Model) : 0.9831
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3313 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2432 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3775
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5815
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0812
 BioHC Half-Life (days) : 12.0546

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.68E-010 Pa (3.51E-012 mm Hg)
 Log Koa (Koawin est ): 16.356
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.41E+003 
 Octanol/air (Koa) model: 5.57E+003 
 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 = 46.8195 E-12 cm3/molecule-sec
 Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.741 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 4.147E+009
 Log Koc: 9.618 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 10.23 (estimated)

 Volatilization from Water:
 Henry LC: 1.47E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.284E+004 hours (3452 days)
 Half-Life from Model Lake : 9.039E+005 hours (3.766E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 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 0.0611 5.48 1000 
 Water 1.83 900 1000 
 Soil 30.7 1.8e+003 1000 
 Sediment 67.4 8.1e+003 0 
 Persistence Time: 3.28e+003 hr


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