(9Z)-9-Tricosene C23H46 structure – Flashcards
Flashcard maker : Livia Baldwin
Contents
| Molecular Formula | C23H46 |
| Average mass | 322.611 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 399.4±9.0 °C at 760 mmHg |
| Flash Point | 208.8±9.7 °C |
| Molar Refractivity | 108.7±0.3 cm3 |
| Polarizability | 43.1±0.5 10-24cm3 |
| Surface Tension | 29.2±3.0 dyne/cm |
| Molar Volume | 401.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 399.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.5±0.8 kJ/mol |
| Flash Point: | 208.8±9.7 °C |
| Index of Refraction: | 1.453 |
| Molar Refractivity: | 108.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 19 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 12.46 |
| ACD/LogD (pH 5.5): | 11.76 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 10000000.00 |
| ACD/LogD (pH 7.4): | 11.76 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 10000000.00 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 43.1±0.5 10-24cm3 |
| Surface Tension: | 29.2±3.0 dyne/cm |
| Molar Volume: | 401.8±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) = 11.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.80 (Adapted Stein & Brown method) Melting Pt (deg C): 79.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-005 (Modified Grain method) MP (exp database): < 0 deg C BP (exp database): 378 deg C VP (exp database): 3.53E-05 mm Hg at 27 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.622e-007 log Kow used: 11.42 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.3 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2262e-007 mg/L Wat Sol (Exper. database match) = 0.30 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E+001 atm-m3/mole Group Method: 1.58E+002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.823E+001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.42 (KowWin est) Log Kaw used: 3.330 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8108 Biowin2 (Non-Linear Model) : 0.8923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0829 (weeks ) Biowin4 (Primary Survey Model) : 3.9204 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7044 Biowin6 (MITI Non-Linear Model): 0.8128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3882 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5443 BioHC Half-Life (days) : 35.0224 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 8.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 3.02E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.00241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5256 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 90.1256 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.424 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): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.926E+006 Log Koc: 6.693 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: 11.42 (estimated) Volatilization from Water: Henry LC: 52.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833 hours Half-Life from Model Lake : 170.6 hours (7.108 days) Removal In Wastewater Treatment: Total removal: 94.06 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.048 1.26 1000 Water 3.75 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
