4′-(2-Furyl)-2,2′:6′,2”-terpyridine C19H13N3O structure

C19H13N3O structure
Molecular Formula C19H13N3O
Average mass 299.326 Da
Density 1.2±0.1 g/cm3
Boiling Point 450.8±40.0 °C at 760 mmHg
Flash Point 219.8±21.3 °C
Molar Refractivity 86.6±0.3 cm3
Polarizability 34.3±0.5 10-24cm3
Surface Tension 51.5±3.0 dyne/cm
Molar Volume 247.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 219.8±21.3 °C
Index of Refraction: 1.616
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 298.78
ACD/KOC (pH 5.5): 1999.19
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.48
ACD/KOC (pH 7.4): 2211.26
Polar Surface Area: 52 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 247.8±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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 477.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method)
Subcooled liquid VP: 1.02E-007 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): 28.5
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5806 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.46E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.907E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -12.651 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1413
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8952 (months )
Biowin4 (Primary Survey Model) : 3.3597 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1720
Biowin6 (MITI Non-Linear Model): 0.0026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5187
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-005 Pa (1.02E-007 mm Hg)
Log Koa (Koawin est ): 15.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.221 
Octanol/air (Koa) model: 1.35E+003 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888 
Mackay model : 0.946 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.5837 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.744 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.838E+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 = 1.679 (BCF = 47.72)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 5.46E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.855E+011 hours (7.73E+009 days)
Half-Life from Model Lake : 2.024E+012 hours (8.433E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 3.45e-007 3.49 1000 
Water 10.3 1.44e+003 1000 
Soil 89.4 2.88e+003 1000 
Sediment 0.32 1.3e+004 0 
Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site

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