Try beta.chemspider
3-{(3,4-Dimethoxybenzyl)[2-(1,2,5-trimethyl-4-phenyl-4-piperidinyl)ethyl]amino}propanenitrile
CC1CC(C(CN1C)C)(CCN(CCC#N)Cc2ccc(c(c2)OC)OC)c3ccccc3
InChI=1S/C28H39N3O2/c1-22-20-30(3)23(2)19-28(22,25-10-7-6-8-11-25)14-17-31(16-9-15-29)21-24-12-13-26(32-4)27(18-24)33-5/h6-8,10-13,18,22-23H,9,14,16-17,19-21H2,1-5H3
RRSOUPVPFREUEZ-UHFFFAOYSA-N
CSID:2758377, http://www.chemspider.com/Chemical-Structure.2758377.html (accessed 06:33, May 10, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.12 (Adapted Stein & Brown method) Melting Pt (deg C): 233.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.5574 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -13.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6379 Biowin2 (Non-Linear Model) : 0.8013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3072 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5635 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0086 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2994 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): 2.75E-007 Pa (2.06E-009 mm Hg) Log Koa (Koawin est ): 18.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 6.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.0430 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.182E+006 Log Koc: 6.339 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 = 3.062 (BCF = 1153) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 7.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.703E+012 hours (7.096E+010 days) Half-Life from Model Lake : 1.858E+013 hours (7.741E+011 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 7.19e-007 1.43 1000 Water 3.08 4.32e+003 1000 Soil 85.2 8.64e+003 1000 Sediment 11.7 3.89e+004 0 Persistence Time: 9.21e+003 hr
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