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- Double-bond stereo
- 2 of 2 defined stereocentres
(E)-N-{2-[(2S,4R)-2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(4-methoxyphenyl)methanimine
N(=C/c1ccc(OC)cc1)\CC[C@]2(C[C@H](OCC2)C(C)C)CCC(C)C
InChI=1S/C23H37NO2/c1-18(2)10-11-23(13-15-26-22(16-23)19(3)4)12-14-24-17-20-6-8-21(25-5)9-7-20/h6-9,17-19,22H,10-16H2,1-5H3/b24-17+/t22-,23+/m0/s1
OUCBQFUPVWLMFD-XEONKVMSSA-N
CSID:5441131, http://www.chemspider.com/Chemical-Structure.5441131.html (accessed 07:23, Jun 17, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.03 (Adapted Stein & Brown method) Melting Pt (deg C): 141.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method) Subcooled liquid VP: 5.01E-006 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): 0.006215 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.527E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -4.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1770 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1257 (months ) Biowin4 (Primary Survey Model) : 3.2429 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0999 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8722 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): 0.000668 Pa (5.01E-006 mm Hg) Log Koa (Koawin est ): 11.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00449 Octanol/air (Koa) model: 0.0914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.264 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.8218 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.136E+005 Log Koc: 5.330 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 = 4.656 (BCF = 4.533e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 5.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1855 hours (77.31 days) Half-Life from Model Lake : 2.04E+004 hours (850 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0349 3.68 1000 Water 1.58 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.61e+003 hr
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