Cinnyl Cinnamate C18H16O2 structure – Flashcards
Flashcard maker : Mya Day
| Molecular Formula | C18H16O2 |
| Average mass | 264.318 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 436.4±24.0 °C at 760 mmHg |
| Flash Point | 281.2±14.0 °C |
| Molar Refractivity | 84.0±0.3 cm3 |
| Polarizability | 33.3±0.5 10-24cm3 |
| Surface Tension | 45.7±3.0 dyne/cm |
| Molar Volume | 235.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 436.4±24.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.3±3.0 kJ/mol |
| Flash Point: | 281.2±14.0 °C |
| Index of Refraction: | 1.631 |
| Molar Refractivity: | 84.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.32 |
| ACD/LogD (pH 5.5): | 4.09 |
| ACD/BCF (pH 5.5): | 756.28 |
| ACD/KOC (pH 5.5): | 4000.94 |
| ACD/LogD (pH 7.4): | 4.09 |
| ACD/BCF (pH 7.4): | 756.28 |
| ACD/KOC (pH 7.4): | 4000.94 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 33.3±0.5 10-24cm3 |
| Surface Tension: | 45.7±3.0 dyne/cm |
| Molar Volume: | 235.8±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) = 4.83 Log Kow (Exper. database match) = 4.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.59 (Adapted Stein & Brown method) Melting Pt (deg C): 104.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-005 (Modified Grain method) MP (exp database): 44 deg C Subcooled liquid VP: 3.61E-005 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): 3.116 log Kow used: 4.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-007 atm-m3/mole Group Method: 1.94E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.701E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (exp database) Log Kaw used: -5.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0521 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7993 (weeks ) Biowin4 (Primary Survey Model) : 3.7051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4259 Biowin6 (MITI Non-Linear Model): 0.2862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2219 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00481 Pa (3.61E-005 mm Hg) Log Koa (Koawin est ): 9.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000623 Octanol/air (Koa) model: 0.000697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0475 Octanol/air (Koa) model: 0.0528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.3007 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.5607 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.875000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.493 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.535E+004 Log Koc: 4.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec Kb Half-Life at pH 8: 246.821 days Kb Half-Life at pH 7: 6.758 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.726 (BCF = 532.7) log Kow used: 4.45 (expkow database) Volatilization from Water: Henry LC: 1.94E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.907E+004 hours (2045 days) Half-Life from Model Lake : 5.354E+005 hours (2.231E+004 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.105 1.66 1000 Water 19.9 360 1000 Soil 73.2 720 1000 Sediment 6.81 3.24e+003 0 Persistence Time: 571 hr
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