3,3′-[1,2-Diselanediylbis(methylene)]dipyridine C12H12N2Se2 structure

C12H12N2Se2 structure
Molecular Formula C12H12N2Se2
Average mass 342.157 Da
Density
Boiling Point 484.6±55.0 °C at 760 mmHg
Flash Point 246.8±31.5 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 484.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 246.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 35.15
ACD/KOC (pH 5.5): 410.50
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.47
ACD/KOC (pH 7.4): 542.58
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 392.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.07E-007 (Modified Grain method)
 Subcooled liquid VP: 1.23E-005 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): 6.76e+004
 log Kow used: 0.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 738.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.377E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2755
 Biowin2 (Non-Linear Model) : 0.0059
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0147 (months )
 Biowin4 (Primary Survey Model) : 3.3166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4184
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3401
 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): 0.00164 Pa (1.23E-005 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00183 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.062 
 Mackay model : 0.128 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 146.4092 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.877 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2819
 Log Koc: 3.450 

 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: 0.36 (estimated)

 Volatilization from Water:
 Henry LC: 3.38E-012 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 3.207E+008 hours (1.336E+007 days)
 Half-Life from Model Lake : 3.499E+009 hours (1.458E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 4.16e-005 1.75 1000 
 Water 47.9 1.44e+003 1000 
 Soil 52 2.88e+003 1000 
 Sediment 0.0952 1.3e+004 0 
 Persistence Time: 1.2e+003 hr




 

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