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2-(4-Hydroxyphenyl)-5'-[2-(1-piperidinyl)ethoxy]-1',3'-dihydro-1,2'-spirobi[inden]-5-ol
C1CCN(CC1)CCOC2=CC3=C(CC4(C3)C5=C(C=C(C=C5)O)C=C4C6=CC=C(C=C6)O)C=C2
InChI=1S/C30H31NO3/c32-25-7-4-21(5-8-25)29-18-23-16-26(33)9-11-28(23)30(29)19-22-6-10-27(17-24(22)20-30)34-15-14-31-12-2-1-3-13-31/h4-11,16-18,32-33H,1-3,12-15,19-20H2
DJJCBDOVULVMNS-UHFFFAOYSA-N
CSID:8022445, http://www.chemspider.com/Chemical-Structure.8022445.html (accessed 10:50, Jun 9, 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.09 (Adapted Stein & Brown method) Melting Pt (deg C): 256.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-015 (Modified Grain method) Subcooled liquid VP: 9.11E-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): 0.04534 log Kow used: 7.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.567E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -14.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0267 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8340 (months ) Biowin4 (Primary Survey Model) : 2.8215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2054 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4190 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): 1.21E-010 Pa (9.11E-013 mm Hg) Log Koa (Koawin est ): 21.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E+004 Octanol/air (Koa) model: 1.69E+009 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 = 544.5215 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.143 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.643749 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 45.035 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.963E+007 Log Koc: 7.598 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 = 4.643 (BCF = 4.395e+004) log Kow used: 7.12 (estimated) Volatilization from Water: Henry LC: 4.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.67E+013 hours (1.113E+012 days) Half-Life from Model Lake : 2.913E+014 hours (1.214E+013 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.000167 0.29 1000 Water 1.27 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.03e+003 hr
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