Try beta.chemspider
- Double-bond stereo
(2Z,4E)-3-Methyl-5-[3-methyl-3-(4-methyl-3-penten-1-yl)-2-oxiranyl]-1-(1H-pyrrol-2-yl)-2,4-pentadien-1-one
CC2(CC\C=C(\C)C)OC2/C=C/C(/C)=C\C(=O)c1cccn1
InChI=1S/C19H25NO2/c1-14(2)7-5-11-19(4)18(22-19)10-9-15(3)13-17(21)16-8-6-12-20-16/h6-10,12-13,18,20H,5,11H2,1-4H3/b10-9+,15-13-
KQQPOPKROBUPQD-OFPSORBISA-N
CSID:9725937, http://www.chemspider.com/Chemical-Structure.9725937.html (accessed 03:32, Jul 4, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.72 (Adapted Stein & Brown method) Melting Pt (deg C): 150.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-007 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 0.8795 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -7.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0805 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2942 (weeks-months) Biowin4 (Primary Survey Model) : 3.2304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1705 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9545 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): 0.00076 Pa (5.7E-006 mm Hg) Log Koa (Koawin est ): 12.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00395 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.125 Mackay model : 0.24 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.5571 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.556 Min Ozone Reaction: OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.370 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4402 Log Koc: 3.644 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.690E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.568E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.010 seconds [cis-isomer] Ka Half-Life at pH 7: 0.044 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.200 (BCF = 158.6) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 3.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.042E+006 hours (1.268E+005 days) Half-Life from Model Lake : 3.319E+007 hours (1.383E+006 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.00196 0.262 1000 Water 9.64 900 1000 Soil 74.1 1.8e+003 1000 Sediment 16.2 8.1e+003 0 Persistence Time: 1.9e+003 hr
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