3-Pyridinamine C5H6N2 structure – Flashcards
Flashcard maker : Sarah Taylor
Contents
| Molecular Formula | C5H6N2 |
| Average mass | 94.115 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 251.0±0.0 °C at 760 mmHg |
| Flash Point | 126.0±7.0 °C |
| Molar Refractivity | 28.6±0.3 cm3 |
| Polarizability | 11.3±0.5 10-24cm3 |
| Surface Tension | 51.2±3.0 dyne/cm |
| Molar Volume | 84.9±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: | 251.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±3.0 kJ/mol |
| Flash Point: | 126.0±7.0 °C |
| Index of Refraction: | 1.588 |
| Molar Refractivity: | 28.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.02 |
| ACD/LogD (pH 5.5): | -0.12 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 13.94 |
| ACD/LogD (pH 7.4): | 0.24 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 31.98 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 11.3±0.5 10-24cm3 |
| Surface Tension: | 51.2±3.0 dyne/cm |
| Molar Volume: | 84.9±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) = -0.11 Log Kow (Exper. database match) = 0.11 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.56 (Adapted Stein & Brown method) Melting Pt (deg C): 26.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0102 (Modified Grain method) MP (exp database): 64.5 deg C BP (exp database): 252 deg C Subcooled liquid VP: 0.024 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): 9.785e+004 log Kow used: 0.11 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-009 atm-m3/mole Group Method: 2.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.291E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.11 (exp database) Log Kaw used: -6.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3144 Biowin2 (Non-Linear Model) : 0.1332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6421 (weeks-months) Biowin4 (Primary Survey Model) : 3.5848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2738 Biowin6 (MITI Non-Linear Model): 0.1983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8176 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): 3.2 Pa (0.024 mm Hg) Log Koa (Koawin est ): 7.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-007 Octanol/air (Koa) model: 3.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-005 Mackay model : 7.5E-005 Octanol/air (Koa) model: 0.000248 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4268 E-12 cm3/molecule-sec Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.78 Log Koc: 1.651 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: 0.11 (expkow database) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.318E+005 hours (9660 days) Half-Life from Model Lake : 2.529E+006 hours (1.054E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 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 0.0329 12.6 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 960 hr
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