Triethylenetetramine C6H18N4 structure – Flashcards
Flashcard maker : Martha Hill
Contents
| Molecular Formula | C6H18N4 |
| Average mass | 146.234 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 266.5±0.0 °C at 760 mmHg |
| Flash Point | 143.3±0.0 °C |
| Molar Refractivity | 44.1±0.3 cm3 |
| Polarizability | 17.5±0.5 10-24cm3 |
| Surface Tension | 40.5±3.0 dyne/cm |
| Molar Volume | 152.6±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 266.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.4±3.0 kJ/mol |
| Flash Point: | 143.3±0.0 °C |
| Index of Refraction: | 1.490 |
| Molar Refractivity: | 44.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 6 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -2.18 |
| ACD/LogD (pH 5.5): | -6.73 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -5.97 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 76 Å2 |
| Polarizability: | 17.5±0.5 10-24cm3 |
| Surface Tension: | 40.5±3.0 dyne/cm |
| Molar Volume: | 152.6±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) = -2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.30 (Adapted Stein & Brown method) Melting Pt (deg C): 68.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0112 (Mean VP of Antoine & Grain methods) MP (exp database): 12 deg C BP (exp database): 266.5 deg C VP (exp database): 4.12E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -2.65 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.77e+006 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 4770000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-017 atm-m3/mole Group Method: 6.74E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.155E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.65 (KowWin est) Log Kaw used: -14.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2932 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9738 (weeks ) Biowin4 (Primary Survey Model) : 3.8099 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7067 Biowin6 (MITI Non-Linear Model): 0.4360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.7012 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): 0.0549 Pa (0.000412 mm Hg) Log Koa (Koawin est ): 11.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E-005 Octanol/air (Koa) model: 0.145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00197 Mackay model : 0.00435 Octanol/air (Koa) model: 0.92 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.1042 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 309.9 Log Koc: 2.491 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: -2.65 (estimated) Volatilization from Water: Henry LC: 6.74E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.05E+015 hours (4.377E+013 days) Half-Life from Model Lake : 1.146E+016 hours (4.775E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.59e-011 1.11 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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