hydroxycinnamate C9H7O3 structure – Flashcards
Flashcard maker : Henry Smith
| Molecular Formula | C9H7O3 |
| Average mass | 163.151 Da |
| Density | |
| Boiling Point | 348.0±17.0 °C at 760 mmHg |
| Flash Point | 178.5±17.4 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 348.0±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.5±3.0 kJ/mol |
| Flash Point: | 178.5±17.4 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.43 |
| ACD/LogD (pH 5.5): | 0.41 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 9.16 |
| ACD/LogD (pH 7.4): | -1.35 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 60 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.80 (Adapted Stein & Brown method) Melting Pt (deg C): 112.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method) MP (exp database): 217 dec deg C Subcooled liquid VP: 0.000116 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): 2.709e+004 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-012 atm-m3/mole Group Method: 2.50E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.292E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8579 Biowin2 (Non-Linear Model) : 0.9028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2574 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0362 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5144 Biowin6 (MITI Non-Linear Model): 0.4868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5748 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 11.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 0.173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.7329 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.3929 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.84 Log Koc: 1.902 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: 1.59 (estimated) Volatilization from Water: Henry LC: 2.5E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.001E+009 hours (1.25E+008 days) Half-Life from Model Lake : 3.273E+010 hours (1.364E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 9.02e-006 4.17 1000 Water 26.2 208 1000 Soil 73.7 416 1000 Sediment 0.061 1.87e+003 0 Persistence Time: 423 hr
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