lophine C21H16N2 structure

C21H16N2 structure
Molecular Formula C21H16N2
Average mass 296.365 Da
Density 1.2±0.1 g/cm3
Boiling Point 508.6±19.0 °C at 760 mmHg
Flash Point 272.6±7.9 °C
Molar Refractivity 92.6±0.3 cm3
Polarizability 36.7±0.5 10-24cm3
Surface Tension 49.5±3.0 dyne/cm
Molar Volume 256.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 272.6±7.9 °C
Index of Refraction: 1.640
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 5735.94
ACD/KOC (pH 5.5): 14275.93
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10620.58
ACD/KOC (pH 7.4): 26433.11
Polar Surface Area: 29 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 256.8±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) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 557.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method)
MP (exp database): 275 deg C
Subcooled liquid VP: 9.36E-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): 0.3474
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.03136 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.70E-009 atm-m3/mole
Group Method: 4.35E-012 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.841E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: -7.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9907
Biowin2 (Non-Linear Model) : 0.9852
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6103 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4348 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0463
Biowin6 (MITI Non-Linear Model): 0.0144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0592
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): 1.25E-007 Pa (9.36E-010 mm Hg)
Log Koa (Koawin est ): 12.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 24 
Octanol/air (Koa) model: 0.791 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999 
Mackay model : 0.999 
Octanol/air (Koa) model: 0.984 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.1620 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.780 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 : 5.35E+005
Log Koc: 5.728 
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 = 3.420 (BCF = 2630)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 1.7E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.929E+005 hours (2.47E+004 days)
Half-Life from Model Lake : 6.468E+006 hours (2.695E+005 days)
Removal In Wastewater Treatment:
Total removal: 86.07 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.34 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 0.108 5.56 1000 
Water 7.98 900 1000 
Soil 53.9 1.8e+003 1000 
Sediment 38 8.1e+003 0 
Persistence Time: 1.87e+003 hr

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