Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3S)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methyl-3-pentanol
CC[C@@](c1cccc(c1)OC)([C@H](C)CN(C)C)O
InChI=1S/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3/t12-,15+/m1/s1
PZNRRUTVGXCKFC-DOMZBBRYSA-N
CSID:10161513, http://www.chemspider.com/Chemical-Structure.10161513.html (accessed 20:21, Apr 26, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.14 (Adapted Stein & Brown method) Melting Pt (deg C): 94.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-006 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 1335 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -8.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3706 Biowin2 (Non-Linear Model) : 0.0946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1186 (months ) Biowin4 (Primary Survey Model) : 3.1207 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2254 Biowin6 (MITI Non-Linear Model): 0.0750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2884 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 11.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 0.0975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5107 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 374.5 Log Koc: 2.573 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 = 1.328 (BCF = 21.27) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 2.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.53E+007 hours (1.471E+006 days) Half-Life from Model Lake : 3.85E+008 hours (1.604E+007 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.000151 1.83 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 2.46e+003 hr
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