dipyrido[3,2-f:2?,3h]quinoxaline C14H8N4 structure

C14H8N4 structure
Molecular Formula C14H8N4
Average mass 232.240 Da
Density 1.4±0.1 g/cm3
Boiling Point 486.0±40.0 °C at 760 mmHg
Flash Point 233.8±20.3 °C
Molar Refractivity 72.1±0.3 cm3
Polarizability 28.6±0.5 10-24cm3
Surface Tension 81.9±3.0 dyne/cm
Molar Volume 164.7±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.8±20.3 °C
Index of Refraction: 1.827
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.30
ACD/KOC (pH 5.5): 516.43
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.30
ACD/KOC (pH 7.4): 516.43
Polar Surface Area: 52 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 164.7±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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 420.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.01E-008 (Modified Grain method)
Subcooled liquid VP: 2.56E-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): 142.1
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.121 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.65E-015 atm-m3/mole
Group Method: 5.35E-016 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.508E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -12.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0203
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8866 (months )
Biowin4 (Primary Survey Model) : 2.8104 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0870
Biowin6 (MITI Non-Linear Model): 0.0385
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): 0.000341 Pa (2.56E-006 mm Hg)
Log Koa (Koawin est ): 14.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00879 
Octanol/air (Koa) model: 34 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.241 
Mackay model : 0.413 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0001 E-12 cm3/molecule-sec
Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.584 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.612E+004
Log Koc: 4.417 
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 = 0.390 (BCF = 2.454)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 4.65E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.919E+011 hours (7.995E+009 days)
Half-Life from Model Lake : 2.093E+012 hours (8.722E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 6.2e-008 9.17 1000 
Water 36.3 1.44e+003 1000 
Soil 63.6 2.88e+003 1000 
Sediment 0.0894 1.3e+004 0 
Persistence Time: 1.45e+003 hr

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