(5E,5’E)-5,5′-{2,2′-Biphenyldiylbis[imino(E)methylylidene]}bis(6-oxo-1,3-cyclohexadiene-1-carboxylic acid) C28H20N2O6 structure

C28H20N2O6 structure
Molecular Formula C28H20N2O6
Average mass 480.468 Da
Density 1.6±0.1 g/cm3
Boiling Point 708.3±60.0 °C at 760 mmHg
Flash Point 382.2±32.9 °C
Molar Refractivity 135.4±0.3 cm3
Polarizability 53.7±0.5 10-24cm3
Surface Tension 106.4±3.0 dyne/cm
Molar Volume 304.5±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 708.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.2±32.9 °C
Index of Refraction: 1.845
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 106.4±3.0 dyne/cm
Molar Volume: 304.5±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) = 2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 745.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 327.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.9E-018 (Modified Grain method)
 Subcooled liquid VP: 1.02E-014 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): 44.58
 log Kow used: 2.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.41003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.33E-028 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.531E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.02 (KowWin est)
 Log Kaw used: -25.866 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 27.886
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2103
 Biowin2 (Non-Linear Model) : 0.0007
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5517 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6645 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3196
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4814
 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): 1.36E-012 Pa (1.02E-014 mm Hg)
 Log Koa (Koawin est ): 27.886
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E+006 
 Octanol/air (Koa) model: 1.89E+015 
 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 = 147.9164 E-12 cm3/molecule-sec
 Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.868 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.970000 E-17 cm3/molecule-sec
 Half-Life = 0.582 Days (at 7E11 mol/cm3)
 Half-Life = 13.961 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 : 3.833E+004
 Log Koc: 4.584 

 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: 2.02 (estimated)

 Volatilization from Water:
 Henry LC: 3.33E-028 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.854E+024 hours (1.606E+023 days)
 Half-Life from Model Lake : 4.204E+025 hours (1.752E+024 days)

 Removal In Wastewater Treatment:
 Total removal: 2.26 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.17 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 7.53e-013 1.54 1000 
 Water 22.7 900 1000 
 Soil 77.2 1.8e+003 1000 
 Sediment 0.0896 8.1e+003 0 
 Persistence Time: 1.43e+003 hr




 

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