Aminoethylethanolamine C4H12N2O structure – Flashcards
Flashcard maker : Larry Charles
Contents
| Molecular Formula | C4H12N2O |
| Average mass | 104.151 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 239.4±0.0 °C at 760 mmHg |
| Flash Point | 90.5±20.4 °C |
| Molar Refractivity | 29.2±0.3 cm3 |
| Polarizability | 11.6±0.5 10-24cm3 |
| Surface Tension | 41.3±3.0 dyne/cm |
| Molar Volume | 104.6±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: | 239.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.4±6.0 kJ/mol |
| Flash Point: | 90.5±20.4 °C |
| Index of Refraction: | 1.471 |
| Molar Refractivity: | 29.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.69 |
| ACD/LogD (pH 5.5): | -5.05 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.81 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 11.6±0.5 10-24cm3 |
| Surface Tension: | 41.3±3.0 dyne/cm |
| Molar Volume: | 104.6±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) = -2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.90 (Adapted Stein & Brown method) Melting Pt (deg C): 25.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00658 (Mean VP of Antoine & Grain methods) MP (exp database): -38 deg C BP (exp database): 239 deg C VP (exp database): 8.19E-03 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: -2.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 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) = 1000000.00 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 : 1.10E-013 atm-m3/mole Group Method: 6.14E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.017E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.13 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1644 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1779 (weeks ) Biowin4 (Primary Survey Model) : 3.9135 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8277 Biowin6 (MITI Non-Linear Model): 0.8418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4274 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): 1.09 Pa (0.00819 mm Hg) Log Koa (Koawin est ): 9.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-006 Octanol/air (Koa) model: 0.000405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.92E-005 Mackay model : 0.00022 Octanol/air (Koa) model: 0.0314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.524 Log Koc: 0.547 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: -2.13 (estimated) Volatilization from Water: Henry LC: 6.14E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.731E+010 hours (4.055E+009 days) Half-Life from Model Lake : 1.062E+012 hours (4.423E+010 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 1.45e-007 2.14 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.90 (Adapted Stein & Brown method) Melting Pt (deg C): 25.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00658 (Mean VP of Antoine & Grain methods) MP (exp database): -38 deg C BP (exp database): 239 deg C VP (exp database): 8.19E-03 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: -2.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 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) = 1000000.00 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 : 1.10E-013 atm-m3/mole Group Method: 6.14E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.017E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.13 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1644 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1779 (weeks ) Biowin4 (Primary Survey Model) : 3.9135 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8277 Biowin6 (MITI Non-Linear Model): 0.8418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4274 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): 1.09 Pa (0.00819 mm Hg) Log Koa (Koawin est ): 9.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-006 Octanol/air (Koa) model: 0.000405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.92E-005 Mackay model : 0.00022 Octanol/air (Koa) model: 0.0314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.524 Log Koc: 0.547 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: -2.13 (estimated) Volatilization from Water: Henry LC: 6.14E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.731E+010 hours (4.055E+009 days) Half-Life from Model Lake : 1.062E+012 hours (4.423E+010 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 1.45e-007 2.14 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
