2,4-Dimethyl-1H-pyrrole C6H9N structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C6H9N |
| Average mass | 95.142 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 171.0±0.0 °C at 760 mmHg |
| Flash Point | 56.6±10.0 °C |
| Molar Refractivity | 30.3±0.3 cm3 |
| Polarizability | 12.0±0.5 10-24cm3 |
| Surface Tension | 34.0±3.0 dyne/cm |
| Molar Volume | 100.3±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: | 171.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.1±3.0 kJ/mol |
| Flash Point: | 56.6±10.0 °C |
| Index of Refraction: | 1.517 |
| Molar Refractivity: | 30.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.67 |
| ACD/LogD (pH 5.5): | 1.82 |
| ACD/BCF (pH 5.5): | 14.30 |
| ACD/KOC (pH 5.5): | 233.63 |
| ACD/LogD (pH 7.4): | 1.82 |
| ACD/BCF (pH 7.4): | 14.30 |
| ACD/KOC (pH 7.4): | 233.68 |
| Polar Surface Area: | 16 Å2 |
| Polarizability: | 12.0±0.5 10-24cm3 |
| Surface Tension: | 34.0±3.0 dyne/cm |
| Molar Volume: | 100.3±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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.50 (Adapted Stein & Brown method) Melting Pt (deg C): -8.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods) BP (exp database): 168 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2491 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2290.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-005 atm-m3/mole Group Method: 1.14E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.645E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -3.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8116 Biowin2 (Non-Linear Model) : 0.9433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8392 (weeks ) Biowin4 (Primary Survey Model) : 3.5734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5284 Biowin6 (MITI Non-Linear Model): 0.6533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 208 Pa (1.56 mm Hg) Log Koa (Koawin est ): 5.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-008 Octanol/air (Koa) model: 5.05E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-007 Mackay model : 1.15E-006 Octanol/air (Koa) model: 4.04E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.3 Log Koc: 2.372 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 = 0.820 (BCF = 6.6) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.14E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 51.09 hours (2.129 days) Half-Life from Model Lake : 639.2 hours (26.63 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.11 percent Total to Air: 0.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.169 1.28 1000 Water 32.3 360 1000 Soil 67.5 720 1000 Sediment 0.11 3.24e+003 0 Persistence Time: 397 hr
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