trans-4′-Chloro-4-nitrochalcone C15H10ClNO3 structure – Flashcards
Flashcard maker : Jazzlyn Howe
Molecular Formula | C15H10ClNO3 |
Average mass | 287.698 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 436.9±45.0 °C at 760 mmHg |
Flash Point | 218.0±28.7 °C |
Molar Refractivity | 78.5±0.3 cm3 |
Polarizability | 31.1±0.5 10-24cm3 |
Surface Tension | 55.2±3.0 dyne/cm |
Molar Volume | 213.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm3 |
Boiling Point: | 436.9±45.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
Enthalpy of Vaporization: | 69.3±3.0 kJ/mol |
Flash Point: | 218.0±28.7 °C |
Index of Refraction: | 1.657 |
Molar Refractivity: | 78.5±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 4 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.56 |
ACD/LogD (pH 5.5): | 3.97 |
ACD/BCF (pH 5.5): | 616.58 |
ACD/KOC (pH 5.5): | 3456.82 |
ACD/LogD (pH 7.4): | 3.97 |
ACD/BCF (pH 7.4): | 616.58 |
ACD/KOC (pH 7.4): | 3456.82 |
Polar Surface Area: | 63 Å2 |
Polarizability: | 31.1±0.5 10-24cm3 |
Surface Tension: | 55.2±3.0 dyne/cm |
Molar Volume: | 213.6±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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.08 (Adapted Stein & Brown method) Melting Pt (deg C): 155.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-007 (Modified Grain method) Subcooled liquid VP: 5.91E-006 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): 1.787 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8399 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 : 6.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.868E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -7.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1299 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1647 (months ) Biowin4 (Primary Survey Model) : 3.1367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1293 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0826 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): 0.000788 Pa (5.91E-006 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00381 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.233 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2195 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.8795 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.049 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.375 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): 0.177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6706 Log Koc: 3.826 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 = 1.632 (BCF = 42.87) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 6.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+006 hours (6.112E+004 days) Half-Life from Model Lake : 1.6E+007 hours (6.668E+005 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00358 8.27 1000 Water 8.41 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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