Try beta.chemspider
- Double-bond stereo
2,2'-[(1E)-1-Phenyl-1-propene-3,3-diyl]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)
CC1(CC(=C(C(=O)C1)C(/C=C/c2ccccc2)C3=C(CC(CC3=O)(C)C)O)O)C
InChI=1S/C25H30O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-11,17,26,28H,12-15H2,1-4H3/b11-10+
XQHNHLBEZATUDG-ZHACJKMWSA-N
CSID:4630199, http://www.chemspider.com/Chemical-Structure.4630199.html (accessed 14:53, May 21, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.13 (Adapted Stein & Brown method) Melting Pt (deg C): 245.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-015 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.07483 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.504E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -10.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6511 Biowin2 (Non-Linear Model) : 0.0516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2001 (months ) Biowin4 (Primary Survey Model) : 3.1910 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3148 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7208 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): 4.49E-011 Pa (3.37E-013 mm Hg) Log Koa (Koawin est ): 16.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+004 Octanol/air (Koa) model: 5.61E+003 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 = 263.1432 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 270.7432 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.266 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.444 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.868748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 34.693748 E-17 cm3/molecule-sec [Trans-] Half-Life = 59.215 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 47.566 Min (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 : 121.6 Log Koc: 2.085 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 = 3.489 (BCF = 3083) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.942E+009 hours (1.643E+008 days) Half-Life from Model Lake : 4.3E+010 hours (1.792E+009 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00811 0.491 1000 Water 5.8 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 2.82e+003 hr
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