Clorgiline C13H15Cl2NO structure – Flashcards
Flashcard maker : Robert May
| Molecular Formula | C13H15Cl2NO |
| Average mass | 272.170 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 361.3±37.0 °C at 760 mmHg |
| Flash Point | 172.3±26.5 °C |
| Molar Refractivity | 72.1±0.3 cm3 |
| Polarizability | 28.6±0.5 10-24cm3 |
| Surface Tension | 42.1±3.0 dyne/cm |
| Molar Volume | 227.4±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 361.3±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.7±3.0 kJ/mol |
| Flash Point: | 172.3±26.5 °C |
| Index of Refraction: | 1.547 |
| Molar Refractivity: | 72.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 2.13 |
| ACD/BCF (pH 5.5): | 10.82 |
| ACD/KOC (pH 5.5): | 72.56 |
| ACD/LogD (pH 7.4): | 3.47 |
| ACD/BCF (pH 7.4): | 238.32 |
| ACD/KOC (pH 7.4): | 1598.00 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 28.6±0.5 10-24cm3 |
| Surface Tension: | 42.1±3.0 dyne/cm |
| Molar Volume: | 227.4±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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.94 (Adapted Stein & Brown method) Melting Pt (deg C): 104.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-005 (Modified Grain method) Subcooled liquid VP: 0.000352 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): 110.9 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.918E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -5.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1798 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8716 (months ) Biowin4 (Primary Survey Model) : 2.9135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2479 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1272 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): 0.0469 Pa (0.000352 mm Hg) Log Koa (Koawin est ): 9.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E-005 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0023 Mackay model : 0.00509 Octanol/air (Koa) model: 0.0765 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4969 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.205 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): 0.0037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8526 Log Koc: 3.931 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 = 2.197 (BCF = 157.2) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 3.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.892E+004 hours (1205 days) Half-Life from Model Lake : 3.156E+005 hours (1.315E+004 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0475 2.41 1000 Water 12.4 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 2.05 1.3e+004 0 Persistence Time: 1.88e+003 hr
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