2,2′-Bipyridine C10H8N2 structure – Flashcards
Flashcard maker : Tilly Wilkinson
Contents
| Molecular Formula | C10H8N2 |
| Average mass | 156.184 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 272.5±0.0 °C at 760 mmHg |
| Flash Point | 107.2±12.0 °C |
| Molar Refractivity | 47.0±0.3 cm3 |
| Polarizability | 18.6±0.5 10-24cm3 |
| Surface Tension | 46.7±3.0 dyne/cm |
| Molar Volume | 141.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 272.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.0±3.0 kJ/mol |
| Flash Point: | 107.2±12.0 °C |
| Index of Refraction: | 1.581 |
| Molar Refractivity: | 47.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.28 |
| ACD/LogD (pH 5.5): | 1.71 |
| ACD/BCF (pH 5.5): | 11.53 |
| ACD/KOC (pH 5.5): | 196.00 |
| ACD/LogD (pH 7.4): | 1.74 |
| ACD/BCF (pH 7.4): | 12.43 |
| ACD/KOC (pH 7.4): | 211.34 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 18.6±0.5 10-24cm3 |
| Surface Tension: | 46.7±3.0 dyne/cm |
| Molar Volume: | 141.2±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) = 1.38 Log Kow (Exper. database match) = 1.50 Exper. Ref: De Voogt,P et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.40 (Adapted Stein & Brown method) Melting Pt (deg C): 77.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00284 (Modified Grain method) MP (exp database): 72 deg C BP (exp database): 273.5 deg C Subcooled liquid VP: 0.00788 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): 3729 log Kow used: 1.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5930 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3995.6 mg/L Wat Sol (Exper. database match) = 5930.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-010 atm-m3/mole Group Method: 5.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.565E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (exp database) Log Kaw used: -7.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3640 Biowin2 (Non-Linear Model) : 0.0769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4257 (weeks-months) Biowin4 (Primary Survey Model) : 3.5849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2462 Biowin6 (MITI Non-Linear Model): 0.1254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3548 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): 1.05 Pa (0.00788 mm Hg) Log Koa (Koawin est ): 9.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86E-006 Octanol/air (Koa) model: 0.000268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000103 Mackay model : 0.000228 Octanol/air (Koa) model: 0.021 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 99.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 248.7 Log Koc: 2.396 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 = 0.455 (BCF = 2.851) log Kow used: 1.50 (expkow database) Volatilization from Water: Henry LC: 5.35E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.368E+006 hours (5.699E+004 days) Half-Life from Model Lake : 1.492E+007 hours (6.217E+005 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00613 200 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
