tert-butoxide C4H9O structure – Flashcards
Flashcard maker : Kolby Cobb
| Molecular Formula | C4H9O |
| Average mass | 73.114 Da |
| Density | |
| Boiling Point | 84.6±8.0 °C at 760 mmHg |
| Flash Point | 11.7±0.0 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 84.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 46.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.9±6.0 kJ/mol |
| Flash Point: | 11.7±0.0 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.51 |
| ACD/LogD (pH 5.5): | 0.72 |
| ACD/BCF (pH 5.5): | 2.09 |
| ACD/KOC (pH 5.5): | 58.95 |
| ACD/LogD (pH 7.4): | 0.72 |
| ACD/BCF (pH 7.4): | 2.09 |
| ACD/KOC (pH 7.4): | 58.95 |
| Polar Surface Area: | 23 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.73 Log Kow (Exper. database match) = 0.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 70.42 (Adapted Stein & Brown method) Melting Pt (deg C): -73.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 46.9 (Modified Grain method) MP (exp database): 25.4 deg C BP (exp database): 82.4 deg C VP (exp database): 4.07E+01 mm Hg at 25 deg C Subcooled liquid VP: 41.1 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): 2.175e+005 log Kow used: 0.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.511e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-006 atm-m3/mole Group Method: 1.04E-005 atm-m3/mole Exper Database: 9.05E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.103E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (exp database) Log Kaw used: -3.432 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.782 Log Koa (experimental database): 3.500 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5283 Biowin2 (Non-Linear Model) : 0.5580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8232 (weeks ) Biowin4 (Primary Survey Model) : 3.5874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5605 Biowin6 (MITI Non-Linear Model): 0.6991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 5.48E+003 Pa (41.1 mm Hg) Log Koa (Exp database): 3.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E-010 Octanol/air (Koa) model: 7.76E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.98E-008 Mackay model : 4.38E-008 Octanol/air (Koa) model: 6.21E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6904 E-12 cm3/molecule-sec Half-Life = 6.327 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 75.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.18E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.471 Log Koc: 0.168 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 = 0.500 (BCF = 3.162) log Kow used: 0.35 (expkow database) Volatilization from Water: Henry LC: 9.05E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 56.58 hours (2.357 days) Half-Life from Model Lake : 689.4 hours (28.72 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.94 229 1000 Water 44.5 360 1000 Soil 47.5 720 1000 Sediment 0.083 3.24e+003 0 Persistence Time: 358 hr
