4-tert-Butylphenol C10H14O structure – Flashcards
Flashcard maker : Evie Nicholson
Contents
| Molecular Formula | C10H14O |
| Average mass | 150.218 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 233.7±9.0 °C at 760 mmHg |
| Flash Point | 110.9±8.2 °C |
| Molar Refractivity | 46.5±0.3 cm3 |
| Polarizability | 18.4±0.5 10-24cm3 |
| Surface Tension | 33.0±3.0 dyne/cm |
| Molar Volume | 154.6±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 233.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.0±3.0 kJ/mol |
| Flash Point: | 110.9±8.2 °C |
| Index of Refraction: | 1.514 |
| Molar Refractivity: | 46.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.17 |
| ACD/LogD (pH 5.5): | 3.36 |
| ACD/BCF (pH 5.5): | 209.06 |
| ACD/KOC (pH 5.5): | 1593.85 |
| ACD/LogD (pH 7.4): | 3.36 |
| ACD/BCF (pH 7.4): | 208.67 |
| ACD/KOC (pH 7.4): | 1590.94 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.4±0.5 10-24cm3 |
| Surface Tension: | 33.0±3.0 dyne/cm |
| Molar Volume: | 154.6±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) = 3.42 Log Kow (Exper. database match) = 3.31 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.66 (Adapted Stein & Brown method) Melting Pt (deg C): 36.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00447 (Modified Grain method) MP (exp database): 98 deg C BP (exp database): 237 deg C VP (exp database): 3.81E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.201 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): 428.9 log Kow used: 3.31 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 580 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1315.9 mg/L Wat Sol (Exper. database match) = 580.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-006 atm-m3/mole Group Method: 1.44E-006 atm-m3/mole Exper Database: 1.19E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.060E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (exp database) Log Kaw used: -4.313 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6079 Biowin2 (Non-Linear Model) : 0.5152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7115 (weeks-months) Biowin4 (Primary Survey Model) : 3.5173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4312 Biowin6 (MITI Non-Linear Model): 0.4050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0379 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): 26.8 Pa (0.201 mm Hg) Log Koa (Koawin est ): 7.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-007 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-006 Mackay model : 8.96E-006 Octanol/air (Koa) model: 0.000824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6234 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1912 Log Koc: 3.282 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 = 1.849 (BCF = 70.58) log Kow used: 3.31 (expkow database) Volatilization from Water: Henry LC: 1.19E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 604.3 hours (25.18 days) Half-Life from Model Lake : 6695 hours (278.9 days) Removal In Wastewater Treatment: Total removal: 9.44 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.22 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.262 6.32 1000 Water 18.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.851 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
