trans-3-Nitrochalcone C15H11NO3 structure – Flashcards
Flashcard maker : Isabella Parker
| Molecular Formula | C15H11NO3 |
| Average mass | 253.253 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 418.7±45.0 °C at 760 mmHg |
| Flash Point | 199.9±21.5 °C |
| Molar Refractivity | 73.7±0.3 cm3 |
| Polarizability | 29.2±0.5 10-24cm3 |
| Surface Tension | 53.9±3.0 dyne/cm |
| Molar Volume | 201.7±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 418.7±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.2±3.0 kJ/mol |
| Flash Point: | 199.9±21.5 °C |
| Index of Refraction: | 1.651 |
| Molar Refractivity: | 73.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.91 |
| ACD/LogD (pH 5.5): | 3.43 |
| ACD/BCF (pH 5.5): | 236.64 |
| ACD/KOC (pH 5.5): | 1741.74 |
| ACD/LogD (pH 7.4): | 3.43 |
| ACD/BCF (pH 7.4): | 236.64 |
| ACD/KOC (pH 7.4): | 1741.74 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 29.2±0.5 10-24cm3 |
| Surface Tension: | 53.9±3.0 dyne/cm |
| Molar Volume: | 201.7±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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.38 (Adapted Stein & Brown method) Melting Pt (deg C): 144.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) MP (exp database): 145.5 deg C Subcooled liquid VP: 1.68E-005 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): 9.954 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.297 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 : 9.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.381E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -7.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4569 Biowin2 (Non-Linear Model) : 0.1480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months) Biowin4 (Primary Survey Model) : 3.3566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0248 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5576 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): 0.00224 Pa (1.68E-005 mm Hg) Log Koa (Koawin est ): 10.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00134 Octanol/air (Koa) model: 0.0199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0461 Mackay model : 0.0968 Octanol/air (Koa) model: 0.614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7466 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.4066 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.259 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): 0.0715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4141 Log Koc: 3.617 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 = 1.136 (BCF = 13.67) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 9.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+006 hours (4.248E+004 days) Half-Life from Model Lake : 1.112E+007 hours (4.634E+005 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.00701 8.14 1000 Water 11.8 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.814 8.1e+003 0 Persistence Time: 1.81e+003 hr
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