cis-isoeugenol C10H12O2 structure – Flashcards
Flashcard maker : Emily Kemp
Contents
| Molecular Formula | C10H12O2 |
| Average mass | 164.201 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 266.6±20.0 °C at 760 mmHg |
| Flash Point | 122.9±6.7 °C |
| Molar Refractivity | 50.7±0.3 cm3 |
| Polarizability | 20.1±0.5 10-24cm3 |
| Surface Tension | 39.0±3.0 dyne/cm |
| Molar Volume | 152.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Spectroscopy
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 266.6±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.5±3.0 kJ/mol |
| Flash Point: | 122.9±6.7 °C |
| Index of Refraction: | 1.578 |
| Molar Refractivity: | 50.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.45 |
| ACD/LogD (pH 5.5): | 2.55 |
| ACD/BCF (pH 5.5): | 51.21 |
| ACD/KOC (pH 5.5): | 582.31 |
| ACD/LogD (pH 7.4): | 2.55 |
| ACD/BCF (pH 7.4): | 51.11 |
| ACD/KOC (pH 7.4): | 581.18 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 20.1±0.5 10-24cm3 |
| Surface Tension: | 39.0±3.0 dyne/cm |
| Molar Volume: | 152.8±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) = 2.65 Log Kow (Exper. database match) = 3.04 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.60 (Adapted Stein & Brown method) Melting Pt (deg C): 61.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00381 (Modified Grain method) MP (exp database): 33.5 deg C BP (exp database): 266 deg C VP (exp database): 1.20E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0146 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): 165.9 log Kow used: 3.04 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-008 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.962E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (exp database) Log Kaw used: -5.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9171 Biowin2 (Non-Linear Model) : 0.9788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8346 (weeks ) Biowin4 (Primary Survey Model) : 3.7276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5209 Biowin6 (MITI Non-Linear Model): 0.5132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5023 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): 1.95 Pa (0.0146 mm Hg) Log Koa (Koawin est ): 9.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E-006 Octanol/air (Koa) model: 0.000247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.57E-005 Mackay model : 0.000123 Octanol/air (Koa) model: 0.0193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.6088 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.2088 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1124 Log Koc: 3.051 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 = 1.641 (BCF = 43.73) log Kow used: 3.04 (expkow database) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2739 hours (114.1 days) Half-Life from Model Lake : 2.999E+004 hours (1250 days) Removal In Wastewater Treatment: Total removal: 6.06 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.172 1.73 1000 Water 25.2 360 1000 Soil 74.2 720 1000 Sediment 0.454 3.24e+003 0 Persistence Time: 464 hr
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