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- Double-bond stereo
(2E)-1-(Adamantan-1-yl)-3-(2-hydroxyphenyl)-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)C23CC4CC(C2)CC(C4)C3)O
InChI=1S/C19H22O2/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15,20H,7-12H2/b6-5+
PAGXLYGDWVWCJW-AATRIKPKSA-N
CSID:4669746, http://www.chemspider.com/Chemical-Structure.4669746.html (accessed 20:35, Apr 25, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.92 (Adapted Stein & Brown method) Melting Pt (deg C): 150.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 6.638 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.605E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -8.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5518 Biowin2 (Non-Linear Model) : 0.0937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3969 (weeks-months) Biowin4 (Primary Survey Model) : 3.3044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3226 Biowin6 (MITI Non-Linear Model): 0.0881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9398 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): 0.0003 Pa (2.25E-006 mm Hg) Log Koa (Koawin est ): 12.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 1.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.265 Mackay model : 0.444 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7434 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.5834 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.092 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.885E+004 Log Koc: 4.770 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 = 2.861 (BCF = 725.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.342E+006 hours (3.059E+005 days) Half-Life from Model Lake : 8.01E+007 hours (3.337E+006 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00127 2.13 1000 Water 9.74 900 1000 Soil 80.7 1.8e+003 1000 Sediment 9.59 8.1e+003 0 Persistence Time: 2.01e+003 hr
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