1,4-Butynediol C4H6O2 structure – Flashcards
Flashcard maker : Rae Jordan
Contents
| Molecular Formula | C4H6O2 |
| Average mass | 86.089 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 238.0±8.0 °C at 760 mmHg |
| Flash Point | 152.2±0.0 °C |
| Molar Refractivity | 21.7±0.3 cm3 |
| Polarizability | 8.6±0.5 10-24cm3 |
| Surface Tension | 60.1±3.0 dyne/cm |
| Molar Volume | 72.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 238.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.2±6.0 kJ/mol |
| Flash Point: | 152.2±0.0 °C |
| Index of Refraction: | 1.506 |
| Molar Refractivity: | 21.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.10 |
| ACD/LogD (pH 5.5): | -0.98 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 6.97 |
| ACD/LogD (pH 7.4): | -0.98 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 6.97 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 8.6±0.5 10-24cm3 |
| Surface Tension: | 60.1±3.0 dyne/cm |
| Molar Volume: | 72.9±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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.89 (Adapted Stein & Brown method) Melting Pt (deg C): 29.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00248 (Modified Grain method) MP (exp database): 50 deg C BP (exp database): 238 deg C VP (exp database): 5.56E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000982 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): 7.958e+005 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.74e+005 mg/L (25 deg C) Exper. Ref: HORT,EV (1978) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 374000.00 Exper. Ref: HORT,EV (1978) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -6.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0240 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3289 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9824 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8771 Biowin6 (MITI Non-Linear Model): 0.9482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1536 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): 0.131 Pa (0.000982 mm Hg) Log Koa (Koawin est ): 5.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E-005 Octanol/air (Koa) model: 4.9E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000827 Mackay model : 0.00183 Octanol/air (Koa) model: 3.92E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8180 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.795 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): 0.00133 (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 = 0.500 (BCF = 3.162) log Kow used: -0.93 (estimated) Volatilization from Water: Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.773E+004 hours (1572 days) Half-Life from Model Lake : 4.116E+005 hours (1.715E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.374 7.58 1000 Water 36.8 208 1000 Soil 62.8 416 1000 Sediment 0.0637 1.87e+003 0 Persistence Time: 331 hr
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