2,5-Dimethyl-3,4-hexanediol C8H18O2 structure – Flashcards
Flashcard maker : Trina Garrison
Molecular Formula | C8H18O2 |
Average mass | 146.227 Da |
Density | 0.9±0.1 g/cm3 |
Boiling Point | 210.1±8.0 °C at 760 mmHg |
Flash Point | 87.4±13.0 °C |
Molar Refractivity | 42.0±0.3 cm3 |
Polarizability | 16.7±0.5 10-24cm3 |
Surface Tension | 31.9±3.0 dyne/cm |
Molar Volume | 157.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.9±0.1 g/cm3 |
Boiling Point: | 210.1±8.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
Enthalpy of Vaporization: | 51.9±6.0 kJ/mol |
Flash Point: | 87.4±13.0 °C |
Index of Refraction: | 1.447 |
Molar Refractivity: | 42.0±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.76 |
ACD/LogD (pH 5.5): | 1.11 |
ACD/BCF (pH 5.5): | 4.13 |
ACD/KOC (pH 5.5): | 96.11 |
ACD/LogD (pH 7.4): | 1.11 |
ACD/BCF (pH 7.4): | 4.13 |
ACD/KOC (pH 7.4): | 96.11 |
Polar Surface Area: | 40 Å2 |
Polarizability: | 16.7±0.5 10-24cm3 |
Surface Tension: | 31.9±3.0 dyne/cm |
Molar Volume: | 157.1±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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.11 (Adapted Stein & Brown method) Melting Pt (deg C): -10.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0211 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4525 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6503e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-007 atm-m3/mole Group Method: 1.77E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.972E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -4.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9954 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1960 (weeks ) Biowin4 (Primary Survey Model) : 3.8957 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3983 Biowin6 (MITI Non-Linear Model): 0.4978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1199 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): 2.55 Pa (0.0191 mm Hg) Log Koa (Koawin est ): 5.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-006 Octanol/air (Koa) model: 2.37E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-005 Mackay model : 9.42E-005 Octanol/air (Koa) model: 1.89E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2667 E-12 cm3/molecule-sec Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.419 (BCF = 2.623) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 7.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 990.1 hours (41.25 days) Half-Life from Model Lake : 1.09E+004 hours (454.3 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.07 9.77 1000 Water 38.5 360 1000 Soil 60.4 720 1000 Sediment 0.0891 3.24e+003 0 Persistence Time: 389 hr
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