clortermine C10H14ClN structure – Flashcards
Flashcard maker : Blake Terry
| Molecular Formula | C10H14ClN |
| Average mass | 183.678 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 255.8±15.0 °C at 760 mmHg |
| Flash Point | 127.0±8.4 °C |
| Molar Refractivity | 53.5±0.3 cm3 |
| Polarizability | 21.2±0.5 10-24cm3 |
| Surface Tension | 37.7±3.0 dyne/cm |
| Molar Volume | 170.9±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 255.8±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.3±3.0 kJ/mol |
| Flash Point: | 127.0±8.4 °C |
| Index of Refraction: | 1.538 |
| Molar Refractivity: | 53.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.75 |
| ACD/LogD (pH 5.5): | -0.47 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 0.43 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 4.26 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 21.2±0.5 10-24cm3 |
| Surface Tension: | 37.7±3.0 dyne/cm |
| Molar Volume: | 170.9±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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.28 (Adapted Stein & Brown method) Melting Pt (deg C): 50.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0138 (Modified Grain method) BP (exp database): 117 @ 16 mm Hg deg C Subcooled liquid VP: 0.0237 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1968 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 646.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.695E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5022 Biowin2 (Non-Linear Model) : 0.1609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3241 (weeks-months) Biowin4 (Primary Survey Model) : 3.2387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.0768 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3858 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.16 Pa (0.0237 mm Hg) Log Koa (Koawin est ): 7.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-007 Octanol/air (Koa) model: 4.01E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.43E-005 Mackay model : 7.59E-005 Octanol/air (Koa) model: 0.000321 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1545 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.51E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2618 Log Koc: 3.418 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 = 1.497 (BCF = 31.41) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 750 hours (31.25 days) Half-Life from Model Lake : 8295 hours (345.6 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.429 10.6 1000 Water 20.1 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.33 8.1e+003 0 Persistence Time: 1.02e+003 hr
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