tri(p-tolyl)amine C21H21N structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C21H21N |
| Average mass | 287.398 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 433.2±44.0 °C at 760 mmHg |
| Flash Point | 191.1±25.3 °C |
| Molar Refractivity | 94.6±0.3 cm3 |
| Polarizability | 37.5±0.5 10-24cm3 |
| Surface Tension | 43.3±3.0 dyne/cm |
| Molar Volume | 269.4±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: | 433.2±44.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.9±3.0 kJ/mol |
| Flash Point: | 191.1±25.3 °C |
| Index of Refraction: | 1.619 |
| Molar Refractivity: | 94.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.12 |
| ACD/LogD (pH 5.5): | 6.28 |
| ACD/BCF (pH 5.5): | 34689.90 |
| ACD/KOC (pH 5.5): | 61867.28 |
| ACD/LogD (pH 7.4): | 6.28 |
| ACD/BCF (pH 7.4): | 34689.90 |
| ACD/KOC (pH 7.4): | 61867.28 |
| Polar Surface Area: | 3 Å2 |
| Polarizability: | 37.5±0.5 10-24cm3 |
| Surface Tension: | 43.3±3.0 dyne/cm |
| Molar Volume: | 269.4±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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.88 (Adapted Stein & Brown method) Melting Pt (deg C): 140.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method) Subcooled liquid VP: 7.91E-006 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): 0.02772 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.285E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -3.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5695 Biowin2 (Non-Linear Model) : 0.1731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0847 (months ) Biowin4 (Primary Survey Model) : 2.9395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0047 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4992 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): 0.00105 Pa (7.91E-006 mm Hg) Log Koa (Koawin est ): 10.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00284 Octanol/air (Koa) model: 0.00414 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0932 Mackay model : 0.185 Octanol/air (Koa) model: 0.249 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.156E+005 Log Koc: 5.499 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 = 4.457 (BCF = 2.863e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 7.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 138.3 hours (5.761 days) Half-Life from Model Lake : 1650 hours (68.77 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.0136 1.28 1000 Water 1.76 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.43e+003 hr
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