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




 

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