n-(2-aminophenyl)pyrrole C10H10N2 structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C10H10N2 |
| Average mass | 158.200 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 301.9±25.0 °C at 760 mmHg |
| Flash Point | 136.4±23.2 °C |
| Molar Refractivity | 49.4±0.5 cm3 |
| Polarizability | 19.6±0.5 10-24cm3 |
| Surface Tension | 44.6±7.0 dyne/cm |
| Molar Volume | 144.0±7.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 301.9±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.2±3.0 kJ/mol |
| Flash Point: | 136.4±23.2 °C |
| Index of Refraction: | 1.602 |
| Molar Refractivity: | 49.4±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.80 |
| ACD/LogD (pH 5.5): | 1.90 |
| ACD/BCF (pH 5.5): | 16.30 |
| ACD/KOC (pH 5.5): | 256.54 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.30 |
| ACD/KOC (pH 7.4): | 256.64 |
| Polar Surface Area: | 31 Å2 |
| Polarizability: | 19.6±0.5 10-24cm3 |
| Surface Tension: | 44.6±7.0 dyne/cm |
| Molar Volume: | 144.0±7.0 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.04 (Adapted Stein & Brown method) Melting Pt (deg C): 84.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000357 (Modified Grain method) Subcooled liquid VP: 0.00134 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): 2342 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3040.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-011 atm-m3/mole Group Method: 4.15E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.173E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -9.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4385 Biowin2 (Non-Linear Model) : 0.2414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7146 (weeks-months) Biowin4 (Primary Survey Model) : 3.5111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1495 Biowin6 (MITI Non-Linear Model): 0.0906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2052 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): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 11.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 0.0275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 0.688 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.9024 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 936.3 Log Koc: 2.971 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 = 0.629 (BCF = 4.255) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 4.15E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.774E+006 hours (7.394E+004 days) Half-Life from Model Lake : 1.936E+007 hours (8.066E+005 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00419 1.37 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.24e+003 hr
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