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2-{[3-(Adamantan-1-ylmethoxy)-2-hydroxypropyl]amino}-1-butanol
CCC(CO)NCC(COCC12CC3CC(C1)CC(C3)C2)O
InChI=1S/C18H33NO3/c1-2-16(10-20)19-9-17(21)11-22-12-18-6-13-3-14(7-18)5-15(4-13)8-18/h13-17,19-21H,2-12H2,1H3
FSGYTNOMFYRJPS-UHFFFAOYSA-N
CSID:12263325, http://www.chemspider.com/Chemical-Structure.12263325.html (accessed 14:59, Apr 29, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.62 (Adapted Stein & Brown method) Melting Pt (deg C): 152.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method) Subcooled liquid VP: 3.44E-008 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): 946 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.451E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -10.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5393 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months) Biowin4 (Primary Survey Model) : 3.5374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5120 Biowin6 (MITI Non-Linear Model): 0.1896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1956 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): 4.59E-006 Pa (3.44E-008 mm Hg) Log Koa (Koawin est ): 12.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.654 Octanol/air (Koa) model: 0.989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1935 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.43 Log Koc: 1.720 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 = 1.152 (BCF = 14.19) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.624E+008 hours (2.76E+007 days) Half-Life from Model Lake : 7.226E+009 hours (3.011E+008 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.000389 1.71 1000 Water 17 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.61e+003 hr
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