3,5-Dimethylphenol C8H10O structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
| Molecular Formula | C8H10O |
| Average mass | 122.164 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 221.7±0.0 °C at 760 mmHg |
| Flash Point | 92.3±7.2 °C |
| Molar Refractivity | 37.8±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 37.3±3.0 dyne/cm |
| Molar Volume | 120.4±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: | 221.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.7±3.0 kJ/mol |
| Flash Point: | 92.3±7.2 °C |
| Index of Refraction: | 1.540 |
| Molar Refractivity: | 37.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.40 |
| ACD/LogD (pH 5.5): | 2.36 |
| ACD/BCF (pH 5.5): | 36.56 |
| ACD/KOC (pH 5.5): | 457.53 |
| ACD/LogD (pH 7.4): | 2.36 |
| ACD/BCF (pH 7.4): | 36.50 |
| ACD/KOC (pH 7.4): | 456.79 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 37.3±3.0 dyne/cm |
| Molar Volume: | 120.4±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) = 2.61 Log Kow (Exper. database match) = 2.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method) Melting Pt (deg C): 25.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0231 (Modified Grain method) MP (exp database): 63.6 deg C BP (exp database): 221.7 deg C VP (exp database): 4.05E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0975 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): 3687 log Kow used: 2.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4880 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5296.4 mg/L Wat Sol (Exper. database match) = 4880.00 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 : 6.83E-007 atm-m3/mole Group Method: 7.56E-007 atm-m3/mole Exper Database: 6.14E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.007E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (exp database) Log Kaw used: -4.600 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9145 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8359 (weeks ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.6135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1130 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): 13 Pa (0.0975 mm Hg) Log Koa (Koawin est ): 6.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E-007 Octanol/air (Koa) model: 2.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.34E-006 Mackay model : 1.85E-005 Octanol/air (Koa) model: 0.000175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703 Log Koc: 2.847 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 = 1.109 (BCF = 12.87) log Kow used: 2.35 (expkow database) Volatilization from Water: Henry LC: 6.14E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1055 hours (43.96 days) Half-Life from Model Lake : 1.16E+004 hours (483.5 days) Removal In Wastewater Treatment: Total removal: 2.77 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.63 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.243 2.27 1000 Water 28.4 360 1000 Soil 71.2 720 1000 Sediment 0.157 3.24e+003 0 Persistence Time: 438 hr
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