Cyclododecane C12H24 structure – Flashcards
Flashcard maker : Andrew Hubbs
Contents
| Molecular Formula | C12H24 |
| Average mass | 168.319 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 247.0±0.0 °C at 760 mmHg |
| Flash Point | 87.6±11.7 °C |
| Molar Refractivity | 55.3±0.3 cm3 |
| Polarizability | 21.9±0.5 10-24cm3 |
| Surface Tension | 26.0±3.0 dyne/cm |
| Molar Volume | 212.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 247.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±0.8 kJ/mol |
| Flash Point: | 87.6±11.7 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 55.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.77 |
| ACD/LogD (pH 5.5): | 5.77 |
| ACD/BCF (pH 5.5): | 14236.96 |
| ACD/KOC (pH 5.5): | 32704.21 |
| ACD/LogD (pH 7.4): | 5.77 |
| ACD/BCF (pH 7.4): | 14236.96 |
| ACD/KOC (pH 7.4): | 32704.21 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.9±0.5 10-24cm3 |
| Surface Tension: | 26.0±3.0 dyne/cm |
| Molar Volume: | 212.9±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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.21 (Adapted Stein & Brown method) Melting Pt (deg C): -18.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0234 (Modified Grain method) MP (exp database): 60.4 deg C BP (exp database): 247 deg C Subcooled liquid VP: 0.05 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): 0.1075 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E+000 atm-m3/mole Group Method: 1.54E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.821E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: 1.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6674 Biowin2 (Non-Linear Model) : 0.6499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8272 (weeks ) Biowin4 (Primary Survey Model) : 3.6049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4481 Biowin6 (MITI Non-Linear Model): 0.6235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6041 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.2760 BioHC Half-Life (days) : 188.7881 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.67 Pa (0.05 mm Hg) Log Koa (Koawin est ): 4.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-007 Octanol/air (Koa) model: 5.65E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.63E-005 Mackay model : 3.6E-005 Octanol/air (Koa) model: 4.52E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9566 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.569 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6513 Log Koc: 3.814 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 = 4.014 (BCF = 1.033e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324 hours Half-Life from Model Lake : 123.2 hours (5.135 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.63 percent Total biodegradation: 0.20 percent Total sludge adsorption: 60.42 percent Total to Air: 39.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.21 15.1 1000 Water 7.07 360 1000 Soil 31.5 720 1000 Sediment 60.2 3.24e+003 0 Persistence Time: 754 hr
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