6,6,9-Trimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol C21H30O2 structure – Flashcards
Flashcard maker : Kael Dunlap
| Molecular Formula | C21H30O2 |
| Average mass | 314.462 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 383.5±42.0 °C at 760 mmHg |
| Flash Point | 144.5±22.1 °C |
| Molar Refractivity | 95.5±0.3 cm3 |
| Polarizability | 37.9±0.5 10-24cm3 |
| Surface Tension | 35.1±3.0 dyne/cm |
| Molar Volume | 309.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 383.5±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.7±3.0 kJ/mol |
| Flash Point: | 144.5±22.1 °C |
| Index of Refraction: | 1.529 |
| Molar Refractivity: | 95.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.53 |
| ACD/LogD (pH 5.5): | 7.21 |
| ACD/BCF (pH 5.5): | 179047.91 |
| ACD/KOC (pH 5.5): | 200283.98 |
| ACD/LogD (pH 7.4): | 7.21 |
| ACD/BCF (pH 7.4): | 178395.66 |
| ACD/KOC (pH 7.4): | 199554.36 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 37.9±0.5 10-24cm3 |
| Surface Tension: | 35.1±3.0 dyne/cm |
| Molar Volume: | 309.7±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) = 7.60 Log Kow (Exper. database match) = 7.41 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.23 (Adapted Stein & Brown method) Melting Pt (deg C): 160.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.01803 log Kow used: 7.41 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-007 atm-m3/mole Group Method: 2.03E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.063E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (exp database) Log Kaw used: -5.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8794 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4390 (weeks-months) Biowin4 (Primary Survey Model) : 3.4894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2626 Biowin6 (MITI Non-Linear Model): 0.0974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4656 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 12.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.9243 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.929 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.118E+005 Log Koc: 5.787 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 = 4.248 (BCF = 1.771e+004) log Kow used: 7.41 (expkow database) Volatilization from Water: Henry LC: 2.03E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5116 hours (213.2 days) Half-Life from Model Lake : 5.596E+004 hours (2332 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00557 0.361 1000 Water 2 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.07e+003 hr
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