Cyclododecanol C12H24O structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C12H24O |
| Average mass | 184.318 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 281.3±8.0 °C at 760 mmHg |
| Flash Point | 117.4±10.9 °C |
| Molar Refractivity | 56.9±0.3 cm3 |
| Polarizability | 22.6±0.5 10-24cm3 |
| Surface Tension | 29.0±3.0 dyne/cm |
| Molar Volume | 209.9±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 281.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.4±6.0 kJ/mol |
| Flash Point: | 117.4±10.9 °C |
| Index of Refraction: | 1.455 |
| Molar Refractivity: | 56.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.73 |
| ACD/LogD (pH 5.5): | 3.65 |
| ACD/BCF (pH 5.5): | 352.61 |
| ACD/KOC (pH 5.5): | 2317.19 |
| ACD/LogD (pH 7.4): | 3.65 |
| ACD/BCF (pH 7.4): | 352.61 |
| ACD/KOC (pH 7.4): | 2317.19 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 22.6±0.5 10-24cm3 |
| Surface Tension: | 29.0±3.0 dyne/cm |
| Molar Volume: | 209.9±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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.68 (Adapted Stein & Brown method) Melting Pt (deg C): 25.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000125 (Modified Grain method) MP (exp database): 76-79 deg C Subcooled liquid VP: 0.000382 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): 20.66 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 887.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-005 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Exper Database: 2.94E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.467E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -3.920 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8185 Biowin2 (Non-Linear Model) : 0.8189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9518 (weeks ) Biowin4 (Primary Survey Model) : 3.7113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5544 Biowin6 (MITI Non-Linear Model): 0.6639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3119 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): 0.0509 Pa (0.000382 mm Hg) Log Koa (Koawin est ): 8.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-005 Octanol/air (Koa) model: 7.76E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00212 Mackay model : 0.00469 Octanol/air (Koa) model: 0.00617 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9561 E-12 cm3/molecule-sec Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.1 Log Koc: 2.504 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 = 2.830 (BCF = 675.5) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.94E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 271.8 hours (11.32 days) Half-Life from Model Lake : 3078 hours (128.3 days) Removal In Wastewater Treatment: Total removal: 60.20 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.59 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.801 9.89 1000 Water 21.3 360 1000 Soil 68.1 720 1000 Sediment 9.74 3.24e+003 0 Persistence Time: 514 hr
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