4-Chlorochalcone C15H11ClO structure – Flashcards
Flashcard maker : Kate Moore
Contents
| Molecular Formula | C15H11ClO |
| Average mass | 242.700 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 381.9±34.0 °C at 760 mmHg |
| Flash Point | 210.3±16.8 °C |
| Molar Refractivity | 72.0±0.3 cm3 |
| Polarizability | 28.5±0.5 10-24cm3 |
| Surface Tension | 46.5±3.0 dyne/cm |
| Molar Volume | 201.8±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 381.9±34.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.0±3.0 kJ/mol |
| Flash Point: | 210.3±16.8 °C |
| Index of Refraction: | 1.632 |
| Molar Refractivity: | 72.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.54 |
| ACD/LogD (pH 5.5): | 4.00 |
| ACD/BCF (pH 5.5): | 647.90 |
| ACD/KOC (pH 5.5): | 3581.61 |
| ACD/LogD (pH 7.4): | 4.00 |
| ACD/BCF (pH 7.4): | 647.90 |
| ACD/KOC (pH 7.4): | 3581.61 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 28.5±0.5 10-24cm3 |
| Surface Tension: | 46.5±3.0 dyne/cm |
| Molar Volume: | 201.8±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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.40 (Adapted Stein & Brown method) Melting Pt (deg C): 108.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method) Subcooled liquid VP: 0.000129 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): 5.499 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5845 Biowin2 (Non-Linear Model) : 0.2484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4557 (weeks-months) Biowin4 (Primary Survey Model) : 3.3149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2003 Biowin6 (MITI Non-Linear Model): 0.0613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7458 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): 0.0172 Pa (0.000129 mm Hg) Log Koa (Koawin est ): 9.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000174 Octanol/air (Koa) model: 0.000697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00626 Mackay model : 0.0138 Octanol/air (Koa) model: 0.0528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8070 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.4670 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5815 Log Koc: 3.765 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 = 1.773 (BCF = 59.23) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5305 hours (221 days) Half-Life from Model Lake : 5.8E+004 hours (2417 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.235 7.87 1000 Water 15 900 1000 Soil 77.7 1.8e+003 1000 Sediment 7.11 8.1e+003 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
