1,8-NONADIYNE C9H12 structure – Flashcards
Flashcard maker : Noah Thomson
Contents
| Molecular Formula | C9H12 |
| Average mass | 120.192 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 162.2±13.0 °C at 760 mmHg |
| Flash Point | 41.7±0.0 °C |
| Molar Refractivity | 39.4±0.3 cm3 |
| Polarizability | 15.6±0.5 10-24cm3 |
| Surface Tension | 33.6±3.0 dyne/cm |
| Molar Volume | 144.6±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 162.2±13.0 °C at 760 mmHg |
| Vapour Pressure: | 2.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.2±0.8 kJ/mol |
| Flash Point: | 41.7±0.0 °C |
| Index of Refraction: | 1.457 |
| Molar Refractivity: | 39.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.83 |
| ACD/LogD (pH 5.5): | 2.59 |
| ACD/BCF (pH 5.5): | 54.98 |
| ACD/KOC (pH 5.5): | 612.69 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.98 |
| ACD/KOC (pH 7.4): | 612.69 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.6±0.5 10-24cm3 |
| Surface Tension: | 33.6±3.0 dyne/cm |
| Molar Volume: | 144.6±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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.16 (Adapted Stein & Brown method) Melting Pt (deg C): -4.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods) MP (exp database): -27.3 deg C BP (exp database): 162 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 51.95 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 125 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.531 mg/L Wat Sol (Exper. database match) = 125.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-002 atm-m3/mole Group Method: 3.15E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.164E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -0.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.7862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9336 (weeks ) Biowin4 (Primary Survey Model) : 3.6743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6016 Biowin6 (MITI Non-Linear Model): 0.7691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9660 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8218 BioHC Half-Life (days) : 6.6338 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 367 Pa (2.75 mm Hg) Log Koa (Koawin est ): 3.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-009 Octanol/air (Koa) model: 9.14E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.96E-007 Mackay model : 6.55E-007 Octanol/air (Koa) model: 7.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5368 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.250 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.75E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 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 = 1.778 (BCF = 59.97) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 0.00315 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.323 hours Half-Life from Model Lake : 106.4 hours (4.432 days) Removal In Wastewater Treatment: Total removal: 57.99 percent Total biodegradation: 0.08 percent Total sludge adsorption: 5.73 percent Total to Air: 52.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.61 12.5 1000 Water 24.1 360 1000 Soil 71.6 720 1000 Sediment 0.613 3.24e+003 0 Persistence Time: 266 hr
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