9,10-DICYANOANTHRACENE C16H8N2 structure – Flashcards

Flashcard maker : Darryl Wooten

Molecular Formula C16H8N2
Average mass 228.248 Da
Density 1.3±0.1 g/cm3
Boiling Point 487.7±18.0 °C at 760 mmHg
Flash Point 247.8±15.1 °C
Molar Refractivity 71.0±0.4 cm3
Polarizability 28.1±0.5 10-24cm3
Surface Tension 67.9±5.0 dyne/cm
Molar Volume 177.8±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      340 °C LabNetwork LN00222397
  • Gas Chromatography
    • Retention Index (Kovats):

      2338 (estimated with error: 83) NIST Spectra mainlib_236538, replib_286540
      2288 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1217454; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2288 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 1217454; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 247.8±15.1 °C
Index of Refraction: 1.730
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 574.77
ACD/KOC (pH 5.5): 3287.35
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 574.77
ACD/KOC (pH 7.4): 3287.35
Polar Surface Area: 48 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 177.8±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) = 3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 421.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method)
 Subcooled liquid VP: 2.43E-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): 1.516
 log Kow used: 3.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.10717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.79E-009 atm-m3/mole
 Group Method: 1.77E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.44 (KowWin est)
 Log Kaw used: -6.708 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.148
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2529
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5300 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3880 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2421
 Biowin6 (MITI Non-Linear Model): 0.0669
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0726
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000324 Pa (2.43E-006 mm Hg)
 Log Koa (Koawin est ): 10.148
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00926 
 Octanol/air (Koa) model: 0.00345 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.251 
 Mackay model : 0.426 
 Octanol/air (Koa) model: 0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9245 E-12 cm3/molecule-sec
 Half-Life = 11.569 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.113E+004
 Log Koc: 4.614 

 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 = 1.948 (BCF = 88.72)
 log Kow used: 3.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.77E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.998E+005 hours (2.082E+004 days)
 Half-Life from Model Lake : 5.452E+006 hours (2.272E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 11.74 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.56 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 0.0182 278 1000 
 Water 11.7 900 1000 
 Soil 87.5 1.8e+003 1000 
 Sediment 0.739 8.1e+003 0 
 Persistence Time: 1.83e+003 hr




 

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