Try beta.chemspider
2,2'-{[4-(Pentyloxy)phenyl]methylene}bis(5,5-dimethyl-1,3-cyclohexanedione)
CCCCCOc1ccc(cc1)C(C2C(=O)CC(CC2=O)(C)C)C3C(=O)CC(CC3=O)(C)C
InChI=1S/C28H38O5/c1-6-7-8-13-33-19-11-9-18(10-12-19)24(25-20(29)14-27(2,3)15-21(25)30)26-22(31)16-28(4,5)17-23(26)32/h9-12,24-26H,6-8,13-17H2,1-5H3
WXPRJXRTXTTYBH-UHFFFAOYSA-N
CSID:3777011, http://www.chemspider.com/Chemical-Structure.3777011.html (accessed 16:25, Apr 29, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.12 (Adapted Stein & Brown method) Melting Pt (deg C): 244.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-012 (Modified Grain method) Subcooled liquid VP: 4.68E-010 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): 0.005962 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -13.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4856 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8457 (months ) Biowin4 (Primary Survey Model) : 3.0737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4877 Biowin6 (MITI Non-Linear Model): 0.1303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6978 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): 6.24E-008 Pa (4.68E-010 mm Hg) Log Koa (Koawin est ): 20.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.1 Octanol/air (Koa) model: 2.79E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9426 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.690 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.939E+005 Log Koc: 5.694 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 = 4.141 (BCF = 1.382e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 4.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.972E+012 hours (1.238E+011 days) Half-Life from Model Lake : 3.242E+013 hours (1.351E+012 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 3.17e-006 3.38 1000 Water 1.84 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight