NEM C6H13NO structure – Flashcards
Flashcard maker : Henry Smith
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing 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):
- Retention Index (Normal Alkane):
| Molecular Formula | C6H13NO |
| Average mass | 115.174 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 139.7±15.0 °C at 760 mmHg |
| Flash Point | 27.8±0.0 °C |
| Molar Refractivity | 32.9±0.3 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 26.9±3.0 dyne/cm |
| Molar Volume | 126.1±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 139.7±15.0 °C at 760 mmHg |
| Vapour Pressure: | 6.4±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.7±3.0 kJ/mol |
| Flash Point: | 27.8±0.0 °C |
| Index of Refraction: | 1.435 |
| Molar Refractivity: | 32.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.20 |
| ACD/LogD (pH 5.5): | -1.95 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.28 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 10.36 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 26.9±3.0 dyne/cm |
| Molar Volume: | 126.1±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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.56 (Adapted Stein & Brown method) Melting Pt (deg C): -16.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81 (Mean VP of Antoine & Grain methods) MP (exp database): -64 deg C BP (exp database): 138.5 deg C VP (exp database): 5.03E+00 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.032e+005 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 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 : 3.32E-007 atm-m3/mole Group Method: 2.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.285E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -4.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1401 Biowin2 (Non-Linear Model) : 0.0137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6812 (weeks-months) Biowin4 (Primary Survey Model) : 3.3838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4149 Biowin6 (MITI Non-Linear Model): 0.4131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0297 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): 671 Pa (5.03 mm Hg) Log Koa (Koawin est ): 5.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E-009 Octanol/air (Koa) model: 2.49E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.62E-007 Mackay model : 3.58E-007 Octanol/air (Koa) model: 2E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.6725 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.6E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.95 Log Koc: 1.077 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: 0.14 (estimated) Volatilization from Water: Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.293E+004 hours (955.6 days) Half-Life from Model Lake : 2.503E+005 hours (1.043E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.107 1.72 1000 Water 51.3 900 1000 Soil 48.5 1.8e+003 1000 Sediment 0.0998 8.1e+003 0 Persistence Time: 651 hr
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