Try beta.chemspider
(4-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-2-hydroxypropyl}-1-piperazinyl)(phenyl)methanone
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(CN2CCN(CC2)C(=O)c3ccccc3)O
InChI=1S/C30H44N2O3/c1-7-29(3,4)24-14-15-27(26(20-24)30(5,6)8-2)35-22-25(33)21-31-16-18-32(19-17-31)28(34)23-12-10-9-11-13-23/h9-15,20,25,33H,7-8,16-19,21-22H2,1-6H3
FGFPSTVOYBLOSK-UHFFFAOYSA-N
CSID:20206343, http://www.chemspider.com/Chemical-Structure.20206343.html (accessed 00:48, Jul 7, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.83 (Adapted Stein & Brown method) Melting Pt (deg C): 248.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-015 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.0106 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.605E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -15.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5745 Biowin2 (Non-Linear Model) : 0.1638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5275 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1096 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7290 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): 9.73E-011 Pa (7.3E-013 mm Hg) Log Koa (Koawin est ): 21.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+004 Octanol/air (Koa) model: 3.72E+008 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 = 175.9201 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 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 : 2.817E+005 Log Koc: 5.450 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 = 3.116 (BCF = 1305) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+014 hours (5.244E+012 days) Half-Life from Model Lake : 1.373E+015 hours (5.72E+013 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 2.3e-005 1.46 1000 Water 1.46 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 34.4 3.89e+004 0 Persistence Time: 1.23e+004 hr
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