Tritriacontane C33H68 structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C33H68 |
| Average mass | 464.893 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 474.7±8.0 °C at 760 mmHg |
| Flash Point | 334.7±8.0 °C |
| Molar Refractivity | 154.9±0.3 cm3 |
| Polarizability | 61.4±0.5 10-24cm3 |
| Surface Tension | 30.3±3.0 dyne/cm |
| Molar Volume | 573.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 474.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.0±0.8 kJ/mol |
| Flash Point: | 334.7±8.0 °C |
| Index of Refraction: | 1.453 |
| Molar Refractivity: | 154.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 30 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 18.29 |
| ACD/LogD (pH 5.5): | 16.59 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 10000000.00 |
| ACD/LogD (pH 7.4): | 16.59 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 10000000.00 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 61.4±0.5 10-24cm3 |
| Surface Tension: | 30.3±3.0 dyne/cm |
| Molar Volume: | 573.3±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) = 16.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.27 (Adapted Stein & Brown method) Melting Pt (deg C): 179.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-008 (Modified Grain method) MP (exp database): 72 deg C VP (exp database): 4.02E-11 mm Hg at 25 deg C Subcooled liquid VP: 1.17E-010 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.571e-012 log Kow used: 16.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6491e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E+003 atm-m3/mole Group Method: 1.90E+004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.651E+004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 16.55 (KowWin est) Log Kaw used: 5.167 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7431 Biowin2 (Non-Linear Model) : 0.5236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7685 (weeks ) Biowin4 (Primary Survey Model) : 3.7151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8618 Biowin6 (MITI Non-Linear Model): 0.9211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8472 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5321 BioHC Half-Life (days) : 340.5190 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.56E-008 Pa (1.17E-010 mm Hg) Log Koa (Koawin est ): 11.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 192 Octanol/air (Koa) model: 0.0593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.826 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.6106 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.943 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.244E+009 Log Koc: 9.351 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: 16.55 (estimated) Volatilization from Water: Henry LC: 3.59E+003 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.2 hours Half-Life from Model Lake : 204.8 hours (8.533 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.194 5.89 1000 Water 3.69 360 1000 Soil 28.9 720 1000 Sediment 67.2 3.24e+003 0 Persistence Time: 1.26e+003 hr
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