Try beta.chemspider
3,3,6,6-Tetramethyl-9-{3-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4cccc(c4)OCC(=O)N5CCCCC5)C(=O)C1)C
InChI=1S/C30H37NO5/c1-29(2)14-21(32)27-23(16-29)36-24-17-30(3,4)15-22(33)28(24)26(27)19-9-8-10-20(13-19)35-18-25(34)31-11-6-5-7-12-31/h8-10,13,26H,5-7,11-12,14-18H2,1-4H3
MEGKVRSOEJRYKK-UHFFFAOYSA-N
CSID:2684853, http://www.chemspider.com/Chemical-Structure.2684853.html (accessed 15:11, Jun 16, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.46 (Adapted Stein & Brown method) Melting Pt (deg C): 264.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-014 (Modified Grain method) Subcooled liquid VP: 3.7E-011 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): 0.03444 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -14.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6107 Biowin2 (Non-Linear Model) : 0.0970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3815 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0527 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7637 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): 4.93E-009 Pa (3.7E-011 mm Hg) Log Koa (Koawin est ): 19.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 608 Octanol/air (Koa) model: 2.03E+007 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 = 74.9802 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.712 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 : 2.56E+005 Log Koc: 5.408 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 = 2.402 (BCF = 252.1) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 3.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.329E+013 hours (1.387E+012 days) Half-Life from Model Lake : 3.631E+014 hours (1.513E+013 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 2.39e-006 3.42 1000 Water 2.69 4.32e+003 1000 Soil 80.3 8.64e+003 1000 Sediment 17 3.89e+004 0 Persistence Time: 9.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight