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1,2-Bis(4-methoxyphenyl)-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-butanol
CCC(c1ccc(cc1)OC)C(c2ccc(cc2)OC)(c3ccc(cc3)OCCN4CCCC4)O
InChI=1S/C30H37NO4/c1-4-29(23-7-13-26(33-2)14-8-23)30(32,24-9-15-27(34-3)16-10-24)25-11-17-28(18-12-25)35-22-21-31-19-5-6-20-31/h7-18,29,32H,4-6,19-22H2,1-3H3
UGTYAVKTMGGFFJ-UHFFFAOYSA-N
CSID:34038, http://www.chemspider.com/Chemical-Structure.34038.html (accessed 14:36, May 19, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.92 (Adapted Stein & Brown method) Melting Pt (deg C): 243.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-015 (Modified Grain method) Subcooled liquid VP: 1.6E-012 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): 0.02462 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -13.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5823 Biowin2 (Non-Linear Model) : 0.4087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4320 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1829 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9063 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): 2.13E-010 Pa (1.6E-012 mm Hg) Log Koa (Koawin est ): 20.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+004 Octanol/air (Koa) model: 6.65E+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 = 208.5493 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 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 : 3.354E+006 Log Koc: 6.526 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 = 4.374 (BCF = 2.365e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 3.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.638E+012 hours (1.516E+011 days) Half-Life from Model Lake : 3.969E+013 hours (1.654E+012 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.000286 1.23 1000 Water 0.779 4.32e+003 1000 Soil 54.3 8.64e+003 1000 Sediment 44.9 3.89e+004 0 Persistence Time: 1.4e+004 hr
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