methylpiperazine C5H12N2 structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C5H12N2 |
| Average mass | 100.162 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 138.0±8.0 °C at 760 mmHg |
| Flash Point | 42.2±0.0 °C |
| Molar Refractivity | 30.1±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 25.5±3.0 dyne/cm |
| Molar Volume | 113.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 138.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 6.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.5±3.0 kJ/mol |
| Flash Point: | 42.2±0.0 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 30.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.18 |
| ACD/LogD (pH 5.5): | -3.53 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.41 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 15 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 25.5±3.0 dyne/cm |
| Molar Volume: | 113.5±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) = -0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.12 (Adapted Stein & Brown method) Melting Pt (deg C): 19.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96 (Mean VP of Antoine & Grain methods) MP (exp database): -6 deg C BP (exp database): 138 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.59 (estimated) 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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-009 atm-m3/mole Group Method: 6.58E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.173E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.59 (KowWin est) Log Kaw used: -6.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6484 Biowin2 (Non-Linear Model) : 0.6162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7475 (weeks-months) Biowin4 (Primary Survey Model) : 3.4585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4419 Biowin6 (MITI Non-Linear Model): 0.3718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6211 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): 855 Pa (6.41 mm Hg) Log Koa (Koawin est ): 6.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E-009 Octanol/air (Koa) model: 3.2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.27E-007 Mackay model : 2.81E-007 Octanol/air (Koa) model: 2.56E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.0009 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.14 Log Koc: 1.807 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: -0.59 (estimated) Volatilization from Water: Henry LC: 6.58E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.905E+005 hours (3.71E+004 days) Half-Life from Model Lake : 9.715E+006 hours (4.048E+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 0.00856 1.48 1000 Water 46.8 900 1000 Soil 53.1 1.8e+003 1000 Sediment 0.09 8.1e+003 0 Persistence Time: 931 hr
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