4-Aminopyridine C5H6N2 structure – Flashcards
Flashcard maker : Sara Edwards
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Safety:
- Target Organs:
- Therapeutical Effect:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
Molecular Formula | C5H6N2 |
Average mass | 94.115 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 255.2±13.0 °C at 760 mmHg |
Flash Point | 131.8±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: | 255.2±13.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
Enthalpy of Vaporization: | 49.3±3.0 kJ/mol |
Flash Point: | 131.8±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: | 0.26 |
ACD/LogD (pH 5.5): | -2.17 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -1.46 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
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) = 0.32 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): 0.000347 (Modified Grain method) MP (exp database): 158.5 deg C BP (exp database): 273 deg C Subcooled liquid VP: 0.00809 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): 6.475e+004 log Kow used: 0.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.33e+004 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 83300.00 Exper. Ref: BEILSTEIN 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]: 6.637E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (exp database) Log Kaw used: -6.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.312 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): 1.08 Pa (0.00809 mm Hg) Log Koa (Koawin est ): 7.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E-006 Octanol/air (Koa) model: 5.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0001 Mackay model : 0.000222 Octanol/air (Koa) model: 0.000403 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): 0.000161 (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: 0.32 (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: 1.86 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 0.0328 12.6 1000 Water 45.3 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 967 hr
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