(2,2-Dimethoxyethyl)benzene C10H14O2 structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C10H14O2 |
| Average mass | 166.217 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 196.6±20.0 °C at 760 mmHg |
| Flash Point | 83.9±0.0 °C |
| Molar Refractivity | 48.5±0.3 cm3 |
| Polarizability | 19.2±0.5 10-24cm3 |
| Surface Tension | 31.9±3.0 dyne/cm |
| Molar Volume | 168.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 196.6±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.5±3.0 kJ/mol |
| Flash Point: | 83.9±0.0 °C |
| Index of Refraction: | 1.488 |
| Molar Refractivity: | 48.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.07 |
| ACD/LogD (pH 5.5): | 2.08 |
| ACD/BCF (pH 5.5): | 22.37 |
| ACD/KOC (pH 5.5): | 321.93 |
| ACD/LogD (pH 7.4): | 2.08 |
| ACD/BCF (pH 7.4): | 22.37 |
| ACD/KOC (pH 7.4): | 321.93 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 19.2±0.5 10-24cm3 |
| Surface Tension: | 31.9±3.0 dyne/cm |
| Molar Volume: | 168.4±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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.76 (Adapted Stein & Brown method) Melting Pt (deg C): -0.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.133 (Mean VP of Antoine & Grain methods) BP (exp database): 220 @ 754 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1439 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2219.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-006 atm-m3/mole Group Method: 1.14E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.021E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -3.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1565 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7617 (weeks ) Biowin4 (Primary Survey Model) : 3.5248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1561 Biowin6 (MITI Non-Linear Model): 0.1118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3842 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): 16.5 Pa (0.124 mm Hg) Log Koa (Koawin est ): 5.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-007 Octanol/air (Koa) model: 9.42E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.55E-006 Mackay model : 1.45E-005 Octanol/air (Koa) model: 7.54E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3866 E-12 cm3/molecule-sec Half-Life = 0.653 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.32 Log Koc: 1.213 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 = 0.786 (BCF = 6.116) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 5.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 140.6 hours (5.858 days) Half-Life from Model Lake : 1642 hours (68.41 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.58 15.7 1000 Water 32.4 360 1000 Soil 65.9 720 1000 Sediment 0.106 3.24e+003 0 Persistence Time: 410 hr
