Try beta.chemspider
- 2 of 2 defined stereocentres
[(2S,4R)-2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetonitrile
CC(C)[C@@H]1C[C@](CCO1)(CC#N)c2ccccc2OC
InChI=1S/C17H23NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-9,11-12H2,1-3H3/t16-,17+/m0/s1
PPMCNHHTASMGPG-DLBZAZTESA-N
CSID:810315, http://www.chemspider.com/Chemical-Structure.810315.html (accessed 06:09, Jun 13, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.17 (Adapted Stein & Brown method) Melting Pt (deg C): 128.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-006 (Modified Grain method) Subcooled liquid VP: 3.13E-005 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): 4.061 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-010 atm-m3/mole Group Method: 1.17E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.578E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -7.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5250 Biowin2 (Non-Linear Model) : 0.7040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2338 (months ) Biowin4 (Primary Survey Model) : 3.3021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3393 Biowin6 (MITI Non-Linear Model): 0.1121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6583 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): 0.00417 Pa (3.13E-005 mm Hg) Log Koa (Koawin est ): 11.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000719 Octanol/air (Koa) model: 0.0759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0253 Mackay model : 0.0544 Octanol/air (Koa) model: 0.859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9117 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1295 Log Koc: 3.112 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 = 2.338 (BCF = 217.6) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+006 hours (5.854E+004 days) Half-Life from Model Lake : 1.533E+007 hours (6.386E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00322 4.28 1000 Water 8.71 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.25 1.3e+004 0 Persistence Time: 2.85e+003 hr
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