Coniferol C10H12O3 structure – Flashcards
Flashcard maker : Shelby Arnold
Contents
| Molecular Formula | C10H12O3 |
| Average mass | 180.201 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 332.2±0.0 °C at 760 mmHg |
| Flash Point | 166.7±25.1 °C |
| Molar Refractivity | 52.2±0.3 cm3 |
| Polarizability | 20.7±0.5 10-24cm3 |
| Surface Tension | 49.4±3.0 dyne/cm |
| Molar Volume | 150.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 332.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.7±3.0 kJ/mol |
| Flash Point: | 166.7±25.1 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 52.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.92 |
| ACD/LogD (pH 5.5): | 0.88 |
| ACD/BCF (pH 5.5): | 2.75 |
| ACD/KOC (pH 5.5): | 71.80 |
| ACD/LogD (pH 7.4): | 0.88 |
| ACD/BCF (pH 7.4): | 2.74 |
| ACD/KOC (pH 7.4): | 71.64 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 20.7±0.5 10-24cm3 |
| Surface Tension: | 49.4±3.0 dyne/cm |
| Molar Volume: | 150.3±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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.66 (Adapted Stein & Brown method) Melting Pt (deg C): 96.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-006 (Modified Grain method) MP (exp database): 74 deg C BP (exp database): 164 @ 3 mm Hg deg C Subcooled liquid VP: 2.57E-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): 1.721e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.344e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-013 atm-m3/mole Group Method: 8.68E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.218E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -10.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0682 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9592 (weeks ) Biowin4 (Primary Survey Model) : 3.8340 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6835 Biowin6 (MITI Non-Linear Model): 0.7320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7407 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): 0.00343 Pa (2.57E-005 mm Hg) Log Koa (Koawin est ): 11.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000875 Octanol/air (Koa) model: 0.0953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0307 Mackay model : 0.0655 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.8818 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 95.4818 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.461 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.344 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): 0.0481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.7 Log Koc: 1.797 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 = -0.436 (BCF = 0.3667) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 8.68E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.055E+007 hours (3.773E+006 days) Half-Life from Model Lake : 9.878E+008 hours (4.116E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000194 1.69 1000 Water 32.8 360 1000 Soil 67.1 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 622 hr
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