Try beta.chemspider
- 1 of 1 defined stereocentres
(4R)-4-{[(4-Isopropoxybenzyl)amino]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-ol
O[C@@]2(CNCc1ccc(OC(C)C)cc1)CC(OCC2)(C)C
InChI=1S/C18H29NO3/c1-14(2)22-16-7-5-15(6-8-16)11-19-13-18(20)9-10-21-17(3,4)12-18/h5-8,14,19-20H,9-13H2,1-4H3/t18-/m1/s1
PRNZEVLFVWJHQZ-GOSISDBHSA-N
CSID:5452165, http://www.chemspider.com/Chemical-Structure.5452165.html (accessed 04:31, May 6, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.07 (Adapted Stein & Brown method) Melting Pt (deg C): 143.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 3.38E-007 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): 372.8 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7406.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -12.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1717 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0532 (months ) Biowin4 (Primary Survey Model) : 3.2080 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1995 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9416 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 15.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.0052 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 259.7 Log Koc: 2.414 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 = 1.538 (BCF = 34.51) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.641E+010 hours (2.35E+009 days) Half-Life from Model Lake : 6.153E+011 hours (2.564E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 3.61e-007 1.46 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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