3-isopropyl-2,6-dimethyl-oct-4-yne-3,6-diol C13H24O2 structure – Flashcards
Flashcard maker : Matilda Campbell
Molecular Formula | C13H24O2 |
Average mass | 212.329 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 245.1±8.0 °C at 760 mmHg |
Flash Point | 95.7±13.0 °C |
Molar Refractivity | 63.2±0.3 cm3 |
Polarizability | 25.1±0.5 10-24cm3 |
Surface Tension | 36.4±3.0 dyne/cm |
Molar Volume | 222.3±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.0±0.1 g/cm3 |
Boiling Point: | 245.1±8.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 56.0±6.0 kJ/mol |
Flash Point: | 95.7±13.0 °C |
Index of Refraction: | 1.480 |
Molar Refractivity: | 63.2±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 5 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.58 |
ACD/LogD (pH 5.5): | 2.44 |
ACD/BCF (pH 5.5): | 42.31 |
ACD/KOC (pH 5.5): | 507.95 |
ACD/LogD (pH 7.4): | 2.44 |
ACD/BCF (pH 7.4): | 42.31 |
ACD/KOC (pH 7.4): | 507.95 |
Polar Surface Area: | 40 Å2 |
Polarizability: | 25.1±0.5 10-24cm3 |
Surface Tension: | 36.4±3.0 dyne/cm |
Molar Volume: | 222.3±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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.88 (Adapted Stein & Brown method) Melting Pt (deg C): 80.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000214 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): 82.14 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3439.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -5.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2786 Biowin2 (Non-Linear Model) : 0.0307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3057 (weeks-months) Biowin4 (Primary Survey Model) : 3.2345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1662 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6155 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): 0.0285 Pa (0.000214 mm Hg) Log Koa (Koawin est ): 8.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 4.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00378 Mackay model : 0.00834 Octanol/air (Koa) model: 0.00343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9264 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.735 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.28 Log Koc: 1.123 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 = 1.701 (BCF = 50.21) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4638 hours (193.3 days) Half-Life from Model Lake : 5.072E+004 hours (2113 days) Removal In Wastewater Treatment: Total removal: 6.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.202 5.47 1000 Water 18.2 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.543 8.1e+003 0 Persistence Time: 1.1e+003 hr
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