3,3-Dimethyl-1-pentyne C7H12 structure – Flashcards
Flashcard maker : Ember Wagner
| Molecular Formula | C7H12 |
| Average mass | 96.170 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 72.0±8.0 °C at 760 mmHg |
| Flash Point | -20.5±2.8 °C |
| Molar Refractivity | 32.3±0.3 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 24.6±3.0 dyne/cm |
| Molar Volume | 127.9±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 72.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 132.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.0±0.8 kJ/mol |
| Flash Point: | -20.5±2.8 °C |
| Index of Refraction: | 1.419 |
| Molar Refractivity: | 32.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.76 |
| ACD/LogD (pH 5.5): | 2.85 |
| ACD/BCF (pH 5.5): | 86.13 |
| ACD/KOC (pH 5.5): | 844.86 |
| ACD/LogD (pH 7.4): | 2.85 |
| ACD/BCF (pH 7.4): | 86.13 |
| ACD/KOC (pH 7.4): | 844.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 24.6±3.0 dyne/cm |
| Molar Volume: | 127.9±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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 80.30 (Adapted Stein & Brown method) Melting Pt (deg C): -60.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 95.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 117.1 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 387.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.031E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: 0.310 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5178 Biowin2 (Non-Linear Model) : 0.4800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7745 (weeks ) Biowin4 (Primary Survey Model) : 3.5555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5443 Biowin6 (MITI Non-Linear Model): 0.6539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2891 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9400 BioHC Half-Life (days) : 8.7103 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.23E+004 Pa (92.5 mm Hg) Log Koa (Koawin est ): 2.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-010 Octanol/air (Koa) model: 9.55E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.79E-009 Mackay model : 1.95E-008 Octanol/air (Koa) model: 7.64E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6507 E-12 cm3/molecule-sec Half-Life = 1.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.837 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): 1.41E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 192 Log Koc: 2.283 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 = 1.530 (BCF = 33.9) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.0499 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012 hours Half-Life from Model Lake : 93.27 hours (3.886 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.14 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.20 percent Total to Air: 92.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.1 29.6 1000 Water 61.6 360 1000 Soil 13.4 720 1000 Sediment 0.856 3.24e+003 0 Persistence Time: 100 hr
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