Try beta.chemspider
- Double-bond stereo
(2E)-1-[5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-6-yl]-3-phenyl-2-propen-1-one
O=C(c1ccc2OC(/C=C\c2c1O)(C)CC\C=C(/C)C)\C=C\c3ccccc3
InChI=1S/C25H26O3/c1-18(2)8-7-16-25(3)17-15-21-23(28-25)14-12-20(24(21)27)22(26)13-11-19-9-5-4-6-10-19/h4-6,8-15,17,27H,7,16H2,1-3H3/b13-11+
XKBWBVSFQXIHLM-ACCUITESSA-N
CSID:9756346, http://www.chemspider.com/Chemical-Structure.9756346.html (accessed 01:05, Jun 17, 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) = 7.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.15 (Adapted Stein & Brown method) Melting Pt (deg C): 210.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-011 (Modified Grain method) Subcooled liquid VP: 4.55E-009 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): 0.002915 log Kow used: 7.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.164E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.91 (KowWin est) Log Kaw used: -6.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7680 Biowin2 (Non-Linear Model) : 0.6156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1573 (months ) Biowin4 (Primary Survey Model) : 3.2535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2314 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6355 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): 6.07E-007 Pa (4.55E-009 mm Hg) Log Koa (Koawin est ): 14.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95 Octanol/air (Koa) model: 135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.0977 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 371.7577 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.865 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.715 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 46.149998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 47.199997 E-17 cm3/molecule-sec [Trans-] Half-Life = 35.758 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 34.963 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.009E+005 Log Koc: 5.846 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 = 2.718 (BCF = 522.2) log Kow used: 7.91 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.13E+005 hours (1.304E+004 days) Half-Life from Model Lake : 3.415E+006 hours (1.423E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00323 0.321 1000 Water 1.41 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
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