1,2-Cyclobutadiene C4H4 structure – Flashcards
Flashcard maker : Oscar Hall
Molecular Formula | C4H4 |
Average mass | 52.075 Da |
Density | 0.8±0.1 g/cm3 |
Boiling Point | 38.6±7.0 °C at 760 mmHg |
Flash Point | -49.1±13.0 °C |
Molar Refractivity | 18.5±0.4 cm3 |
Polarizability | 7.3±0.5 10-24cm3 |
Surface Tension | 6.8±5.0 dyne/cm |
Molar Volume | 67.6±5.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.8±0.1 g/cm3 |
Boiling Point: | 38.6±7.0 °C at 760 mmHg |
Vapour Pressure: | 464.6±0.0 mmHg at 25°C |
Enthalpy of Vaporization: | 27.2±0.8 kJ/mol |
Flash Point: | -49.1±13.0 °C |
Index of Refraction: | 1.459 |
Molar Refractivity: | 18.5±0.4 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.28 |
ACD/LogD (pH 5.5): | 1.58 |
ACD/BCF (pH 5.5): | 9.28 |
ACD/KOC (pH 5.5): | 171.54 |
ACD/LogD (pH 7.4): | 1.58 |
ACD/BCF (pH 7.4): | 9.28 |
ACD/KOC (pH 7.4): | 171.54 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 7.3±0.5 10-24cm3 |
Surface Tension: | 6.8±5.0 dyne/cm |
Molar Volume: | 67.6±5.0 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 37.41 (Adapted Stein & Brown method) Melting Pt (deg C): -100.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 487 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 997.2 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3477.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.347E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: 0.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7228 Biowin2 (Non-Linear Model) : 0.9063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0841 (weeks ) Biowin4 (Primary Survey Model) : 3.7726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5893 Biowin6 (MITI Non-Linear Model): 0.7885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5690 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5653 BioHC Half-Life (days) : 3.6750 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.48E+004 Pa (486 mm Hg) Log Koa (Koawin est ): 1.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-011 Octanol/air (Koa) model: 8.85E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.67E-009 Mackay model : 3.7E-009 Octanol/air (Koa) model: 7.08E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2615 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.242 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec Half-Life = 1.808 Days (at 7E11 mol/cm3) Half-Life = 43.399 Hrs Fraction sorbed to airborne particulates (phi): 2.69E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.37 Log Koc: 1.421 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 = 0.741 (BCF = 5.503) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 0.0503 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.7448 hours (44.69 min) Half-Life from Model Lake : 68.64 hours (2.86 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.13 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.50 percent Total to Air: 94.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.59 4.06 1000 Water 89.7 360 1000 Soil 3.38 720 1000 Sediment 0.278 3.24e+003 0 Persistence Time: 68.7 hr
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