N,N-Bis(2-hydroxyethyl)oleylamine C22H45NO2 structure – Flashcards
Flashcard maker : Brad Bledsoe
| Molecular Formula | C22H45NO2 |
| Average mass | 355.598 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 480.5±30.0 °C at 760 mmHg |
| Flash Point | 202.6±23.2 °C |
| Molar Refractivity | 110.8±0.3 cm3 |
| Polarizability | 43.9±0.5 10-24cm3 |
| Surface Tension | 36.7±3.0 dyne/cm |
| Molar Volume | 387.6±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 480.5±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 85.9±6.0 kJ/mol |
| Flash Point: | 202.6±23.2 °C |
| Index of Refraction: | 1.484 |
| Molar Refractivity: | 110.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 20 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.80 |
| ACD/LogD (pH 5.5): | 4.32 |
| ACD/BCF (pH 5.5): | 244.82 |
| ACD/KOC (pH 5.5): | 288.33 |
| ACD/LogD (pH 7.4): | 5.91 |
| ACD/BCF (pH 7.4): | 9516.91 |
| ACD/KOC (pH 7.4): | 11208.17 |
| Polar Surface Area: | 44 Å2 |
| Polarizability: | 43.9±0.5 10-24cm3 |
| Surface Tension: | 36.7±3.0 dyne/cm |
| Molar Volume: | 387.6±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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.39 (Adapted Stein & Brown method) Melting Pt (deg C): 174.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-009 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): 0.1268 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-009 atm-m3/mole Group Method: 1.94E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.199E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7989 Biowin2 (Non-Linear Model) : 0.4540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7768 (weeks ) Biowin4 (Primary Survey Model) : 3.5746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8433 Biowin6 (MITI Non-Linear Model): 0.8409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0238 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 13.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 2.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.9311 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.5311 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5981 Log Koc: 3.777 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 = 2.906 (BCF = 805.6) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 9.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181E+005 hours (4920 days) Half-Life from Model Lake : 1.288E+006 hours (5.368E+004 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.0336 0.846 1000 Water 4.77 360 1000 Soil 30.9 720 1000 Sediment 64.2 3.24e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
