trans-Tephrostachin C22H22O5 structure – Flashcards
Flashcard maker : Marlon Riddle
| Molecular Formula | C22H22O5 |
| Average mass | 366.407 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 575.6±50.0 °C at 760 mmHg |
| Flash Point | 202.3±23.6 °C |
| Molar Refractivity | 104.2±0.3 cm3 |
| Polarizability | 41.3±0.5 10-24cm3 |
| Surface Tension | 49.5±3.0 dyne/cm |
| Molar Volume | 298.8±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 575.6±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 90.7±3.0 kJ/mol |
| Flash Point: | 202.3±23.6 °C |
| Index of Refraction: | 1.615 |
| Molar Refractivity: | 104.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.56 |
| ACD/LogD (pH 5.5): | 3.38 |
| ACD/BCF (pH 5.5): | 217.38 |
| ACD/KOC (pH 5.5): | 1639.02 |
| ACD/LogD (pH 7.4): | 3.38 |
| ACD/BCF (pH 7.4): | 217.38 |
| ACD/KOC (pH 7.4): | 1639.02 |
| Polar Surface Area: | 65 Å2 |
| Polarizability: | 41.3±0.5 10-24cm3 |
| Surface Tension: | 49.5±3.0 dyne/cm |
| Molar Volume: | 298.8±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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.44 (Adapted Stein & Brown method) Melting Pt (deg C): 208.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 3.41E-010 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): 2.837 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.526E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -12.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9198 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0025 (months ) Biowin4 (Primary Survey Model) : 3.3797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4626 Biowin6 (MITI Non-Linear Model): 0.1226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2492 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): 4.55E-008 Pa (3.41E-010 mm Hg) Log Koa (Koawin est ): 16.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66 Octanol/air (Koa) model: 2.25E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.6478 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 297.2478 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.588 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.908 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-] Half-Life = 142.878 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2484 Log Koc: 3.395 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 = 1.841 (BCF = 69.32) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 6.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+011 hours (7.129E+009 days) Half-Life from Model Lake : 1.867E+012 hours (7.777E+010 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000105 0.646 1000 Water 7.93 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.05 1.3e+004 0 Persistence Time: 3.03e+003 hr
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