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- 1 of 1 defined stereocentres
(2S)-2-(Dibenzylamino)-3-methyl-1-butanol
OC[C@@H](N(Cc1ccccc1)Cc2ccccc2)C(C)C
InChI=1S/C19H25NO/c1-16(2)19(15-21)20(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/t19-/m1/s1
ZWLAXLXECFRUPM-LJQANCHMSA-N
CSID:8692508, http://www.chemspider.com/Chemical-Structure.8692508.html (accessed 14:08, Apr 24, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.62 (Adapted Stein & Brown method) Melting Pt (deg C): 131.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-008 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 87.53 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -8.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8223 Biowin2 (Non-Linear Model) : 0.8142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5220 (weeks-months) Biowin4 (Primary Survey Model) : 3.2901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1350 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1035 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): 4.07E-005 Pa (3.05E-007 mm Hg) Log Koa (Koawin est ): 12.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0738 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.727 Mackay model : 0.855 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.2399 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.434E+004 Log Koc: 4.156 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 = 1.581 (BCF = 38.13) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.651E+007 hours (1.521E+006 days) Half-Life from Model Lake : 3.982E+008 hours (1.659E+007 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.00079 2.02 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.86e+003 hr
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