- 1 of 1 defined stereocentres
(3R)-4-(3-Isopropoxyphenyl)-1,3-dimethyl-1,2,3,6-tetrahydropyridine
C[C@H]1CN(CC=C1C2=CC(=CC=C2)OC(C)C)C
InChI=1S/C16H23NO/c1-12(2)18-15-7-5-6-14(10-15)16-8-9-17(4)11-13(16)3/h5-8,10,12-13H,9,11H2,1-4H3/t13-/m0/s1
JCOCMGVCOFDDLL-ZDUSSCGKSA-N
CSID:8395999, http://www.chemspider.com/Chemical-Structure.8395999.html (accessed 02:55, Apr 20, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.69 (Adapted Stein & Brown method) Melting Pt (deg C): 96.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0001 (Modified Grain method) Subcooled liquid VP: 0.000494 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): 48.73 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.625E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -5.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5574 Biowin2 (Non-Linear Model) : 0.3893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3440 (weeks-months) Biowin4 (Primary Survey Model) : 3.2829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1345 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2007 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): 0.0659 Pa (0.000494 mm Hg) Log Koa (Koawin est ): 9.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E-005 Octanol/air (Koa) model: 0.000671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00164 Mackay model : 0.00363 Octanol/air (Koa) model: 0.051 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.4742 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.44E+004 Log Koc: 4.158 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 = 2.654 (BCF = 450.7) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4475 hours (186.5 days) Half-Life from Model Lake : 4.895E+004 hours (2040 days) Removal In Wastewater Treatment: Total removal: 48.52 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0103 0.248 1000 Water 15.9 900 1000 Soil 75.4 1.8e+003 1000 Sediment 8.67 8.1e+003 0 Persistence Time: 1.15e+003 hr
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