Try beta.chemspider
1-[4-(2-Methyl-2-propanyl)phenoxy]-3-(1-piperidinyl)-2-propanyl 3,4,5-trimethoxybenzoate
CC(C)(C)c1ccc(cc1)OCC(CN2CCCCC2)OC(=O)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C28H39NO6/c1-28(2,3)21-10-12-22(13-11-21)34-19-23(18-29-14-8-7-9-15-29)35-27(30)20-16-24(31-4)26(33-6)25(17-20)32-5/h10-13,16-17,23H,7-9,14-15,18-19H2,1-6H3
NANBITQUBQDSAI-UHFFFAOYSA-N
CSID:3916185, http://www.chemspider.com/Chemical-Structure.3916185.html (accessed 06:19, Apr 24, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.18 (Adapted Stein & Brown method) Melting Pt (deg C): 228.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 0.07247 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.24E-014 atm-m3/mole Group Method: 7.92E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.125E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -11.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8290 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5668 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5734 Biowin6 (MITI Non-Linear Model): 0.1949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4530 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): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 17.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 7.74E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2522 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.62E+006 Log Koc: 6.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.506E-002 L/mol-sec Kb Half-Life at pH 8: 84.388 days Kb Half-Life at pH 7: 2.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.894 (BCF = 7828) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 7.92E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.629E+007 hours (6.788E+005 days) Half-Life from Model Lake : 1.777E+008 hours (7.405E+006 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0048 1.12 1000 Water 1.57 4.32e+003 1000 Soil 50.6 8.64e+003 1000 Sediment 47.9 3.89e+004 0 Persistence Time: 9.34e+003 hr
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