Diethanolamine C4H11NO2 structure – Flashcards
Flashcard maker : Sean Mitchell
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
| Molecular Formula | C4H11NO2 |
| Average mass | 105.136 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 268.4±0.0 °C at 760 mmHg |
| Flash Point | 137.8±0.0 °C |
| Molar Refractivity | 27.2±0.3 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 43.5±3.0 dyne/cm |
| Molar Volume | 98.4±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 268.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.8±6.0 kJ/mol |
| Flash Point: | 137.8±0.0 °C |
| Index of Refraction: | 1.466 |
| Molar Refractivity: | 27.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.50 |
| ACD/LogD (pH 5.5): | -4.13 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.71 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 43.5±3.0 dyne/cm |
| Molar Volume: | 98.4±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) = -1.71 Log Kow (Exper. database match) = -1.43 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 231.58 (Adapted Stein & Brown method) Melting Pt (deg C): 28.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000542 (Modified Grain method) MP (exp database): 28 deg C BP (exp database): 268.8 deg C VP (exp database): 2.80E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.0003 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.43 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: DOW CHEMICAL COMPANY (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: DOW CHEMICAL COMPANY (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-011 atm-m3/mole Group Method: 3.46E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.498E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.43 (exp database) Log Kaw used: -8.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1688 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3112 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9982 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9526 Biowin6 (MITI Non-Linear Model): 0.9494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3829 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): 0.04 Pa (0.0003 mm Hg) Log Koa (Koawin est ): 7.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-005 Octanol/air (Koa) model: 5.69E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0027 Mackay model : 0.00596 Octanol/air (Koa) model: 0.000455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.6898 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.43 (expkow database) Volatilization from Water: Henry LC: 3.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531E+007 hours (6.381E+005 days) Half-Life from Model Lake : 1.671E+008 hours (6.961E+006 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 0.00138 2.77 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
