Batilol C21H44O3 structure – Flashcards
Flashcard maker : Kaiya Hebert
Contents
| Molecular Formula | C21H44O3 |
| Average mass | 344.572 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 471.1±25.0 °C at 760 mmHg |
| Flash Point | 238.7±23.2 °C |
| Molar Refractivity | 104.1±0.3 cm3 |
| Polarizability | 41.3±0.5 10-24cm3 |
| Surface Tension | 35.2±3.0 dyne/cm |
| Molar Volume | 376.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 471.1±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 84.6±6.0 kJ/mol |
| Flash Point: | 238.7±23.2 °C |
| Index of Refraction: | 1.465 |
| Molar Refractivity: | 104.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 20 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.74 |
| ACD/LogD (pH 5.5): | 7.64 |
| ACD/BCF (pH 5.5): | 377667.69 |
| ACD/KOC (pH 5.5): | 341718.16 |
| ACD/LogD (pH 7.4): | 7.64 |
| ACD/BCF (pH 7.4): | 377667.25 |
| ACD/KOC (pH 7.4): | 341717.78 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 41.3±0.5 10-24cm3 |
| Surface Tension: | 35.2±3.0 dyne/cm |
| Molar Volume: | 376.9±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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.24 (Adapted Stein & Brown method) Melting Pt (deg C): 153.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method) MP (exp database): 70.5 deg C Subcooled liquid VP: 6.92E-009 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): 0.00473 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-007 atm-m3/mole Group Method: 7.05E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.473E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -4.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6620 Biowin2 (Non-Linear Model) : 0.2254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0473 (weeks ) Biowin4 (Primary Survey Model) : 3.8688 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8994 Biowin6 (MITI Non-Linear Model): 0.9282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7750 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): 9.23E-007 Pa (6.92E-009 mm Hg) Log Koa (Koawin est ): 12.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25 Octanol/air (Koa) model: 0.379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7087 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 397.2 Log Koc: 2.599 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 = 3.034 (BCF = 1082) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 2.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4332 hours (180.5 days) Half-Life from Model Lake : 4.741E+004 hours (1976 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.142 4.78 1000 Water 3.9 360 1000 Soil 31 720 1000 Sediment 64.9 3.24e+003 0 Persistence Time: 1.27e+003 hr
Click to predict properties on the Chemicalize site
