Try beta.chemspider
4-(2,3-Dimethoxybenzylidene)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one
CC(C)(C)C1=CC(=Cc2cccc(c2OC)OC)C=C(C1=O)C(C)(C)C
InChI=1S/C23H30O3/c1-22(2,3)17-13-15(14-18(20(17)24)23(4,5)6)12-16-10-9-11-19(25-7)21(16)26-8/h9-14H,1-8H3
GKIDQPSRAOSFSR-UHFFFAOYSA-N
CSID:2143708, http://www.chemspider.com/Chemical-Structure.2143708.html (accessed 04:01, Jun 5, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.54 (Adapted Stein & Brown method) Melting Pt (deg C): 167.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-008 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.01674 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058234 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 : 1.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -6.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4816 Biowin2 (Non-Linear Model) : 0.1934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8528 (months ) Biowin4 (Primary Survey Model) : 3.1614 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3475 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0117 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): 0.000223 Pa (1.67E-006 mm Hg) Log Koa (Koawin est ): 12.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0135 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.327 Mackay model : 0.519 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.7511 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.895000 E-17 cm3/molecule-sec Half-Life = 0.116 Days (at 7E11 mol/cm3) Half-Life = 2.780 Hrs Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.897E+004 Log Koc: 4.462 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 = 4.296 (BCF = 1.978e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.024E+004 hours (2510 days) Half-Life from Model Lake : 6.573E+005 hours (2.739E+004 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.0112 1.26 1000 Water 1.91 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight