(±)-Menthol C10H20O structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C10H20O |
| Average mass | 156.265 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 215.4±8.0 °C at 760 mmHg |
| Flash Point | 93.3±0.0 °C |
| Molar Refractivity | 47.8±0.3 cm3 |
| Polarizability | 19.0±0.5 10-24cm3 |
| Surface Tension | 29.7±3.0 dyne/cm |
| Molar Volume | 175.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 215.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.5±6.0 kJ/mol |
| Flash Point: | 93.3±0.0 °C |
| Index of Refraction: | 1.457 |
| Molar Refractivity: | 47.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.20 |
| ACD/LogD (pH 5.5): | 3.14 |
| ACD/BCF (pH 5.5): | 143.98 |
| ACD/KOC (pH 5.5): | 1220.45 |
| ACD/LogD (pH 7.4): | 3.14 |
| ACD/BCF (pH 7.4): | 143.98 |
| ACD/KOC (pH 7.4): | 1220.45 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 19.0±0.5 10-24cm3 |
| Surface Tension: | 29.7±3.0 dyne/cm |
| Molar Volume: | 175.5±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) = 3.38 Log Kow (Exper. database match) = 3.40 Exper. Ref: Griffin,S et al. (1999) Log Kow (Exper. database match) = 3.40 Exper. Ref: Griffin,S et al. (1999) Log Kow (Exper. database match) = 3.19 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.94 (Adapted Stein & Brown method) Melting Pt (deg C): -5.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00767 (Modified Grain method) MP (exp database): 79.5 deg C BP (exp database): 216 deg C VP (exp database): 6.37E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.22 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): 434.5 log Kow used: 3.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 456 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 420 mg/L (25 deg C) Exper. Ref: WAKITA,K ET AL (1986) Water Sol (Exper. database match) = 490 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 941.74 mg/L Wat Sol (Exper. database match) = 456.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 420.00 Exper. Ref: WAKITA,K ET AL (1986) Wat Sol (Exper. database match) = 490.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-005 atm-m3/mole Group Method: 2.56E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.630E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (exp database) Log Kaw used: -3.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8319 Biowin2 (Non-Linear Model) : 0.8707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0138 (weeks ) Biowin4 (Primary Survey Model) : 3.7517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4554 Biowin6 (MITI Non-Linear Model): 0.3314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3226 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): 29.3 Pa (0.22 mm Hg) Log Koa (Koawin est ): 6.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-007 Octanol/air (Koa) model: 6.12E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.69E-006 Mackay model : 8.18E-006 Octanol/air (Koa) model: 4.9E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0849 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.329 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.94E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.19 Log Koc: 1.821 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 = 1.756 (BCF = 57.06) log Kow used: 3.19 (expkow database) Volatilization from Water: Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.87 hours (1.244 days) Half-Life from Model Lake : 430.6 hours (17.94 days) Removal In Wastewater Treatment: Total removal: 8.92 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.48 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.06 10.7 1000 Water 23.8 360 1000 Soil 74.6 720 1000 Sediment 0.57 3.24e+003 0 Persistence Time: 453 hr
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