4-PICOLINAMINE C6H8N2 structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C6H8N2 |
| Average mass | 108.141 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 227.4±20.0 °C at 760 mmHg |
| Flash Point | 114.0±9.0 °C |
| Molar Refractivity | 33.4±0.3 cm3 |
| Polarizability | 13.2±0.5 10-24cm3 |
| Surface Tension | 46.9±3.0 dyne/cm |
| Molar Volume | 101.2±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: | 227.4±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.4±3.0 kJ/mol |
| Flash Point: | 114.0±9.0 °C |
| Index of Refraction: | 1.574 |
| Molar Refractivity: | 33.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.08 |
| ACD/LogD (pH 5.5): | -0.94 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.13 |
| ACD/LogD (pH 7.4): | 0.57 |
| ACD/BCF (pH 7.4): | 1.35 |
| ACD/KOC (pH 7.4): | 35.79 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 13.2±0.5 10-24cm3 |
| Surface Tension: | 46.9±3.0 dyne/cm |
| Molar Volume: | 101.2±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) = 1.08 Log Kow (Exper. database match) = 0.56 Exper. Ref: Daylight (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.30 (Adapted Stein & Brown method) Melting Pt (deg C): 33.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0318 (Modified Grain method) MP (exp database): 100 deg C Subcooled liquid VP: 0.171 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): 3.668e+004 log Kow used: 0.56 (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 : 2.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (exp database) Log Kaw used: -6.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3624 Biowin2 (Non-Linear Model) : 0.1832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months) Biowin4 (Primary Survey Model) : 3.4961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2653 Biowin6 (MITI Non-Linear Model): 0.1659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5413 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): 22.8 Pa (0.171 mm Hg) Log Koa (Koawin est ): 7.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-007 Octanol/air (Koa) model: 7.93E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-006 Mackay model : 1.05E-005 Octanol/air (Koa) model: 0.000634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4621 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.64E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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: 0.56 (expkow database) Volatilization from Water: Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.214E+005 hours (9225 days) Half-Life from Model Lake : 2.415E+006 hours (1.006E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0341 4.8 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 945 hr
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