1,16-HEXADECANEDIOL C16H34O2 structure – Flashcards
Flashcard maker : Anthony Richie
Contents
| Molecular Formula | C16H34O2 |
| Average mass | 258.440 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 361.9±0.0 °C at 760 mmHg |
| Flash Point | 164.9±13.6 °C |
| Molar Refractivity | 79.2±0.3 cm3 |
| Polarizability | 31.4±0.5 10-24cm3 |
| Surface Tension | 35.5±3.0 dyne/cm |
| Molar Volume | 287.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 361.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.3±6.0 kJ/mol |
| Flash Point: | 164.9±13.6 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 79.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 15 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.25 |
| ACD/LogD (pH 5.5): | 4.26 |
| ACD/BCF (pH 5.5): | 1012.52 |
| ACD/KOC (pH 5.5): | 4930.23 |
| ACD/LogD (pH 7.4): | 4.26 |
| ACD/BCF (pH 7.4): | 1012.52 |
| ACD/KOC (pH 7.4): | 4930.23 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 31.4±0.5 10-24cm3 |
| Surface Tension: | 35.5±3.0 dyne/cm |
| Molar Volume: | 287.7±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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.91 (Adapted Stein & Brown method) Melting Pt (deg C): 111.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-008 (Modified Grain method) Subcooled liquid VP: 4.49E-007 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): 0.3018 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-006 atm-m3/mole Group Method: 7.05E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.054E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -3.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9420 Biowin2 (Non-Linear Model) : 0.8284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9480 (weeks ) Biowin4 (Primary Survey Model) : 3.7338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0562 Biowin6 (MITI Non-Linear Model): 0.9810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5174 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 9.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 0.000417 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.0323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1044 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.2 Log Koc: 2.325 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 = 2.670 (BCF = 468.1) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 6.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 138.1 hours (5.752 days) Half-Life from Model Lake : 1641 hours (68.37 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.40 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.367 9.13 1000 Water 9.78 360 1000 Soil 46.8 720 1000 Sediment 43.1 3.24e+003 0 Persistence Time: 868 hr
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