Try beta.chemspider
4-(2-Phenyl-2-propanyl)-2,6-bis(1-piperidinylmethyl)phenol
CC(C)(c1ccccc1)c2cc(c(c(c2)CN3CCCCC3)O)CN4CCCCC4
InChI=1S/C27H38N2O/c1-27(2,24-12-6-3-7-13-24)25-18-22(20-28-14-8-4-9-15-28)26(30)23(19-25)21-29-16-10-5-11-17-29/h3,6-7,12-13,18-19,30H,4-5,8-11,14-17,20-21H2,1-2H3
YXOUVYWIPMJZHD-UHFFFAOYSA-N
CSID:67528, http://www.chemspider.com/Chemical-Structure.67528.html (accessed 04:21, May 18, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.12 (Adapted Stein & Brown method) Melting Pt (deg C): 218.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-011 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.406 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.884E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -11.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2034 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6573 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5762 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3911 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3909 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 4.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.6171 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.052E+007 Log Koc: 7.608 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 = 4.191 (BCF = 1.552e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.201E+010 hours (1.751E+009 days) Half-Life from Model Lake : 4.583E+011 hours (1.91E+010 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 2.12e-005 1.15 1000 Water 0.89 4.32e+003 1000 Soil 56.6 8.64e+003 1000 Sediment 42.5 3.89e+004 0 Persistence Time: 1.39e+004 hr
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