4-amino-cinnamic acid C9H9NO2 structure – Flashcards
Flashcard maker : Kieran Carr
Contents
| Molecular Formula | C9H9NO2 |
| Average mass | 163.173 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 378.4±25.0 °C at 760 mmHg |
| Flash Point | 182.6±23.2 °C |
| Molar Refractivity | 47.9±0.3 cm3 |
| Polarizability | 19.0±0.5 10-24cm3 |
| Surface Tension | 62.4±3.0 dyne/cm |
| Molar Volume | 127.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 378.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.1±3.0 kJ/mol |
| Flash Point: | 182.6±23.2 °C |
| Index of Refraction: | 1.677 |
| Molar Refractivity: | 47.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.13 |
| ACD/LogD (pH 5.5): | 0.68 |
| ACD/BCF (pH 5.5): | 1.46 |
| ACD/KOC (pH 5.5): | 32.80 |
| ACD/LogD (pH 7.4): | -0.95 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 19.0±0.5 10-24cm3 |
| Surface Tension: | 62.4±3.0 dyne/cm |
| Molar Volume: | 127.3±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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.08 (Adapted Stein & Brown method) Melting Pt (deg C): 111.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000474 (Modified Grain method) MP (exp database): 121.5 deg C BP (exp database): 285 deg C Subcooled liquid VP: 0.00431 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): 1.7e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11190 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-012 atm-m3/mole Group Method: 8.29E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.987E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -9.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5088 Biowin2 (Non-Linear Model) : 0.3607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0682 (weeks ) Biowin4 (Primary Survey Model) : 3.8895 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2954 Biowin6 (MITI Non-Linear Model): 0.1494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2163 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): 0.575 Pa (0.00431 mm Hg) Log Koa (Koawin est ): 10.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E-006 Octanol/air (Koa) model: 0.0186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000189 Mackay model : 0.000417 Octanol/air (Koa) model: 0.598 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4645 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 124.1245 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.034 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] Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.07 Log Koc: 1.116 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: 1.15 (estimated) Volatilization from Water: Henry LC: 8.29E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.022E+008 hours (3.759E+007 days) Half-Life from Model Lake : 9.842E+009 hours (4.101E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.83e-005 1.96 1000 Water 33.2 360 1000 Soil 66.7 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 620 hr
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