Pterostilbene C16H16O3 structure – Flashcards
Flashcard maker : Elizabeth Bates
Contents
| Molecular Formula | C16H16O3 |
| Average mass | 256.296 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 420.5±35.0 °C at 760 mmHg |
| Flash Point | 208.1±25.9 °C |
| Molar Refractivity | 78.9±0.3 cm3 |
| Polarizability | 31.3±0.5 10-24cm3 |
| Surface Tension | 45.9±3.0 dyne/cm |
| Molar Volume | 219.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 420.5±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.0±3.0 kJ/mol |
| Flash Point: | 208.1±25.9 °C |
| Index of Refraction: | 1.640 |
| Molar Refractivity: | 78.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.13 |
| ACD/LogD (pH 5.5): | 3.86 |
| ACD/BCF (pH 5.5): | 504.12 |
| ACD/KOC (pH 5.5): | 2992.78 |
| ACD/LogD (pH 7.4): | 3.86 |
| ACD/BCF (pH 7.4): | 502.76 |
| ACD/KOC (pH 7.4): | 2984.69 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 31.3±0.5 10-24cm3 |
| Surface Tension: | 45.9±3.0 dyne/cm |
| Molar Volume: | 219.1±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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.57 (Adapted Stein & Brown method) Melting Pt (deg C): 137.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-007 (Modified Grain method) Subcooled liquid VP: 6.02E-006 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): 21.24 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-011 atm-m3/mole Group Method: 3.97E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.050E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -8.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0052 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5729 (weeks-months) Biowin4 (Primary Survey Model) : 3.6719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4750 Biowin6 (MITI Non-Linear Model): 0.3094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2986 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): 0.000803 Pa (6.02E-006 mm Hg) Log Koa (Koawin est ): 12.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: 2.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.1992 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.7992 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.826 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.973 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.709E+004 Log Koc: 4.233 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 = 2.538 (BCF = 345.5) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.97E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.361E+005 hours (9838 days) Half-Life from Model Lake : 2.576E+006 hours (1.073E+005 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0153 0.683 1000 Water 13.7 900 1000 Soil 81 1.8e+003 1000 Sediment 5.28 8.1e+003 0 Persistence Time: 1.4e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
