Hexyl cinnamaldehyde C15H20O structure – Flashcards
Flashcard maker : Anna Collins
Contents
| Molecular Formula | C15H20O |
| Average mass | 216.319 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 308.1±0.0 °C at 760 mmHg |
| Flash Point | 140.5±14.6 °C |
| Molar Refractivity | 70.0±0.3 cm3 |
| Polarizability | 27.7±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 226.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 308.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.9±3.0 kJ/mol |
| Flash Point: | 140.5±14.6 °C |
| Index of Refraction: | 1.530 |
| Molar Refractivity: | 70.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.33 |
| ACD/LogD (pH 5.5): | 4.88 |
| ACD/BCF (pH 5.5): | 3028.38 |
| ACD/KOC (pH 5.5): | 10800.53 |
| ACD/LogD (pH 7.4): | 4.88 |
| ACD/BCF (pH 7.4): | 3028.38 |
| ACD/KOC (pH 7.4): | 10800.53 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 27.7±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 226.6±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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.74 (Adapted Stein & Brown method) Melting Pt (deg C): 44.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000534 (Modified Grain method) MP (exp database): 39.2 deg C BP (exp database): 175.05 @ 15 mm Hg deg C Subcooled liquid VP: 0.000718 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): 2.75 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-005 atm-m3/mole Group Method: 1.44E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.527E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -3.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1657 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0638 (weeks ) Biowin4 (Primary Survey Model) : 4.0062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7747 Biowin6 (MITI Non-Linear Model): 0.8606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3588 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): 0.0957 Pa (0.000718 mm Hg) Log Koa (Koawin est ): 8.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E-005 Octanol/air (Koa) model: 3.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00113 Mackay model : 0.0025 Octanol/air (Koa) model: 0.00304 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9612 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.335 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec Half-Life = 0.525 Days (at 7E11 mol/cm3) Half-Life = 12.593 Hrs Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4025 Log Koc: 3.605 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 = 3.012 (BCF = 1028) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.44E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 61.3 hours (2.554 days) Half-Life from Model Lake : 792.1 hours (33 days) Removal In Wastewater Treatment: Total removal: 71.29 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.46 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.305 3.41 1000 Water 19.4 360 1000 Soil 65.2 720 1000 Sediment 15 3.24e+003 0 Persistence Time: 531 hr
Click to predict properties on the Chemicalize site
