butadiene C4H6 structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C4H6 |
| Average mass | 54.090 Da |
| Density | 0.6±0.1 g/cm3 |
| Boiling Point | -4.4±0.0 °C at 760 mmHg |
| Flash Point | -76.1±0.0 °C |
| Molar Refractivity | 20.0±0.3 cm3 |
| Polarizability | 7.9±0.5 10-24cm3 |
| Surface Tension | 15.9±3.0 dyne/cm |
| Molar Volume | 84.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.6±0.1 g/cm3 |
| Boiling Point: | -4.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2101.8±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 22.5±0.0 kJ/mol |
| Flash Point: | -76.1±0.0 °C |
| Index of Refraction: | 1.389 |
| Molar Refractivity: | 20.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.86 |
| ACD/LogD (pH 5.5): | 2.00 |
| ACD/BCF (pH 5.5): | 19.51 |
| ACD/KOC (pH 5.5): | 291.92 |
| ACD/LogD (pH 7.4): | 2.00 |
| ACD/BCF (pH 7.4): | 19.51 |
| ACD/KOC (pH 7.4): | 291.92 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 7.9±0.5 10-24cm3 |
| Surface Tension: | 15.9±3.0 dyne/cm |
| Molar Volume: | 84.8±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) = 2.03 Log Kow (Exper. database match) = 1.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 15.55 (Adapted Stein & Brown method) Melting Pt (deg C): -123.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -108.9 deg C BP (exp database): -4.4 deg C VP (exp database): 2.11E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 792.3 log Kow used: 1.99 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 735 mg/L (25 deg C) Exper. Ref: MCAULIFFE,C (1966) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1974.2 mg/L Wat Sol (Exper. database match) = 735.00 Exper. Ref: MCAULIFFE,C (1966) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.79E-002 atm-m3/mole Group Method: 7.05E-002 atm-m3/mole Exper Database: 7.36E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.827E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (exp database) Log Kaw used: 0.478 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7218 Biowin2 (Non-Linear Model) : 0.9038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0796 (weeks ) Biowin4 (Primary Survey Model) : 3.7697 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5884 Biowin6 (MITI Non-Linear Model): 0.7568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3949 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4499 BioHC Half-Life (days) : 2.8179 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.81E+005 Pa (2.11E+003 mm Hg) Log Koa (Koawin est ): 1.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-011 Octanol/air (Koa) model: 7.98E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.85E-010 Mackay model : 8.53E-010 Octanol/air (Koa) model: 6.38E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6000 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.927 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 6.19E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.832 (BCF = 6.797) log Kow used: 1.99 (expkow database) Volatilization from Water: Henry LC: 0.0736 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.7563 hours (45.38 min) Half-Life from Model Lake : 69.92 hours (2.913 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.62 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.53 percent Total to Air: 96.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.74 3.46 1000 Water 90.9 360 1000 Soil 3.04 720 1000 Sediment 0.317 3.24e+003 0 Persistence Time: 67.7 hr
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