2,6-Dimethyl-4-heptanone C9H18O structure – Flashcards
Flashcard maker : Ruth Jones
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- 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):
- Retention Index (Linear):
| Molecular Formula | C9H18O |
| Average mass | 142.239 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 170.3±8.0 °C at 760 mmHg |
| Flash Point | 45.0±0.0 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 24.7±3.0 dyne/cm |
| Molar Volume | 175.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 170.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.5±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.7±3.0 kJ/mol |
| Flash Point: | 45.0±0.0 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.66 |
| ACD/LogD (pH 5.5): | 2.43 |
| ACD/BCF (pH 5.5): | 41.63 |
| ACD/KOC (pH 5.5): | 502.05 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 41.63 |
| ACD/KOC (pH 7.4): | 502.05 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 24.7±3.0 dyne/cm |
| Molar Volume: | 175.0±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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method) Melting Pt (deg C): -41.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15 (Mean VP of Antoine & Grain methods) MP (exp database): -41.5 deg C BP (exp database): 169.4 deg C VP (exp database): 1.65E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 528.8 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 430 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol (Exper. database match) = 2640 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1103.4 mg/L Wat Sol (Exper. database match) = 430.00 Exper. Ref: RIDDICK,JA ET AL. (1986) Wat Sol (Exper. database match) = 2640.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-004 atm-m3/mole Group Method: 4.55E-004 atm-m3/mole Exper Database: 1.17E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.609E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -2.320 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6867 Biowin2 (Non-Linear Model) : 0.6308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8624 (weeks ) Biowin4 (Primary Survey Model) : 3.6203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4058 Biowin6 (MITI Non-Linear Model): 0.4975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1538 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): 220 Pa (1.65 mm Hg) Log Koa (Koawin est ): 4.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-008 Octanol/air (Koa) model: 1.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.93E-007 Mackay model : 1.09E-006 Octanol/air (Koa) model: 1.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5244 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.92E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.12 Log Koc: 1.779 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 = 1.275 (BCF = 18.83) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 0.000117 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.185 hours Half-Life from Model Lake : 178.4 hours (7.433 days) Removal In Wastewater Treatment: Total removal: 8.67 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 5.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 9.33 1000 Water 24.4 360 1000 Soil 74 720 1000 Sediment 0.188 3.24e+003 0 Persistence Time: 387 hr
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