Try beta.chemspider
- Double-bond stereo
(2E)-1-(9-Anthryl)-3-(4-azidophenyl)-2-propen-1-one
c1ccc2c(c1)cc3ccccc3c2C(=O)/C=C/c4ccc(cc4)N=[N+]=[N-]
InChI=1S/C23H15N3O/c24-26-25-19-12-9-16(10-13-19)11-14-22(27)23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23/h1-15H/b14-11+
IUVBFSZKOKORRX-SDNWHVSQSA-N
CSID:4751869, http://www.chemspider.com/Chemical-Structure.4751869.html (accessed 02:33, Apr 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.63 (Adapted Stein & Brown method) Melting Pt (deg C): 300.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-016 (Modified Grain method) Subcooled liquid VP: 3.58E-013 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): 342.7 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045075 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 : 7.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.076E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -15.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5876 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4023 (weeks-months) Biowin4 (Primary Survey Model) : 3.3200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1026 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3811 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): 4.77E-011 Pa (3.58E-013 mm Hg) Log Koa (Koawin est ): 15.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E+004 Octanol/air (Koa) model: 345 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 59.5901 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.154 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.344E+004 Log Koc: 4.370 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 = 0.500 (BCF = 3.162) log Kow used: -0.34 (estimated) Volatilization from Water: Henry LC: 7.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+014 hours (5.737E+012 days) Half-Life from Model Lake : 1.502E+015 hours (6.258E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000625 3.85 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight