1-Chloroheptane C7H15Cl structure – Flashcards
Flashcard maker : Sara Graham
Contents
| Molecular Formula | C7H15Cl |
| Average mass | 134.647 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 158.8±3.0 °C at 760 mmHg |
| Flash Point | 41.7±0.0 °C |
| Molar Refractivity | 39.3±0.3 cm3 |
| Polarizability | 15.6±0.5 10-24cm3 |
| Surface Tension | 25.4±3.0 dyne/cm |
| Molar Volume | 155.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 158.8±3.0 °C at 760 mmHg |
| Vapour Pressure: | 3.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.9±3.0 kJ/mol |
| Flash Point: | 41.7±0.0 °C |
| Index of Refraction: | 1.420 |
| Molar Refractivity: | 39.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.16 |
| ACD/LogD (pH 5.5): | 4.41 |
| ACD/BCF (pH 5.5): | 1320.59 |
| ACD/KOC (pH 5.5): | 5962.71 |
| ACD/LogD (pH 7.4): | 4.41 |
| ACD/BCF (pH 7.4): | 1320.59 |
| ACD/KOC (pH 7.4): | 5962.71 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.6±0.5 10-24cm3 |
| Surface Tension: | 25.4±3.0 dyne/cm |
| Molar Volume: | 155.5±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) = 4.03 Log Kow (Exper. database match) = 4.15 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.65 (Adapted Stein & Brown method) Melting Pt (deg C): -48.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods) MP (exp database): -69.5 deg C BP (exp database): 159 deg C VP (exp database): 2.82E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.17 log Kow used: 4.15 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 13.6 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.305 mg/L Wat Sol (Exper. database match) = 13.60 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 : 4.49E-002 atm-m3/mole Group Method: 5.11E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.851E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (exp database) Log Kaw used: 0.264 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6805 Biowin2 (Non-Linear Model) : 0.7479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0268 (weeks ) Biowin4 (Primary Survey Model) : 3.8219 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6096 Biowin6 (MITI Non-Linear Model): 0.6447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5801 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): 376 Pa (2.82 mm Hg) Log Koa (Koawin est ): 3.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-009 Octanol/air (Koa) model: 1.89E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.88E-007 Mackay model : 6.38E-007 Octanol/air (Koa) model: 1.51E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4054 E-12 cm3/molecule-sec Half-Life = 1.670 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.63E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.198E-013 L/mol-sec Kb Half-Life at pH 8: 9.994E+010 years Kb Half-Life at pH 7: 9.994E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.496 (BCF = 313) log Kow used: 4.15 (expkow database) Volatilization from Water: Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199 hours Half-Life from Model Lake : 110.4 hours (4.599 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 22.70 percent Total to Air: 72.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.2 40.1 1000 Water 25.2 360 1000 Soil 60.2 720 1000 Sediment 4.45 3.24e+003 0 Persistence Time: 244 hr
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