Bathocuproine C26H20N2 structure

Flashcard maker : Patricia Harrah

Molecular FormulaC26H20N2
Average mass360.450 Da
Density1.2±0.1 g/cm3
Boiling Point531.9±50.0 °C at 760 mmHg
Flash Point231.0±21.4 °C
Molar Refractivity117.0±0.3 cm3
Polarizability46.4±0.5 10-24cm3
Surface Tension52.1±3.0 dyne/cm
Molar Volume307.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      283 °C TCI D0711
      279-285 °C Alfa Aesar
      282 °C Jean-Claude Bradley Open Melting Point Dataset 6404
      279-285 °C Alfa Aesar B22841
      279-283 °C Oakwood
      285 °C Biosynth B-0380
      279-283 °C LabNetwork LN00194492
    • Experimental Boiling Point:

      93.1 °C Biosynth J-610069
    • Experimental Flash Point:

    • Experimental Gravity:

      8.5 g/mL Biosynth J-610069
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      283 °C TCI
      283 °C TCI D0711, B2694
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22841
      IRRITANT Matrix Scientific 097629
  • Gas Chromatography
    • Retention Index (Kovats):

      3370 (estimated with error: 83) NIST Spectra mainlib_234210, replib_90842

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 231.0±21.4 °C
Index of Refraction: 1.686
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 17508.48
ACD/KOC (pH 5.5): 26823.09
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57477.66
ACD/KOC (pH 7.4): 88056.09
Polar Surface Area: 26 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 307.2±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) = 6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 558.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 240.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.08E-012 (Modified Grain method)
 Subcooled liquid VP: 8.63E-010 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): 0.000517
 log Kow used: 6.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00097149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.32E-013 atm-m3/mole
 Group Method: 5.35E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.91 (KowWin est)
 Log Kaw used: -10.588 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.498
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9415
 Biowin2 (Non-Linear Model) : 0.9335
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2969 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2004 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1623
 Biowin6 (MITI Non-Linear Model): 0.0037
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8071
 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): 1.15E-007 Pa (8.63E-010 mm Hg)
 Log Koa (Koawin est ): 17.498
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 26.1 
 Octanol/air (Koa) model: 7.73E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9902 E-12 cm3/molecule-sec
 Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.562 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.124E+007
 Log Koc: 7.910 

 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 = 4.624 (BCF = 4.211e+004)
 log Kow used: 6.91 (estimated)

 Volatilization from Water:
 Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.078E+008 hours (8.657E+006 days)
 Half-Life from Model Lake : 2.267E+009 hours (9.444E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 93.80 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.02 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 0.0243 17.1 1000 
 Water 1.87 900 1000 
 Soil 40 1.8e+003 1000 
 Sediment 58.1 8.1e+003 0 
 Persistence Time: 3.84e+003 hr


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