1-(Adamantan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)ethanamine
CC(C12CC3CC(C1)CC(C3)C2)NCc4ccc5c(c4)OCO5
InChI=1S/C20H27NO2/c1-13(20-8-15-4-16(9-20)6-17(5-15)10-20)21-11-14-2-3-18-19(7-14)23-12-22-18/h2-3,7,13,15-17,21H,4-6,8-12H2,1H3
OQZOUFRJMFWKRA-UHFFFAOYSA-N
CSID:2160678, http://www.chemspider.com/Chemical-Structure.2160678.html (accessed 22:53, Apr 19, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.95 (Adapted Stein & Brown method) Melting Pt (deg C): 149.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 1.816 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8320 Biowin2 (Non-Linear Model) : 0.9199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2026 (months ) Biowin4 (Primary Survey Model) : 3.4396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3651 Biowin6 (MITI Non-Linear Model): 0.0878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2256 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 12.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.7625 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.107E+005 Log Koc: 5.044 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 = 3.591 (BCF = 3899) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 3.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.432E+005 hours (1.43E+004 days) Half-Life from Model Lake : 3.744E+006 hours (1.56E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00716 1.59 1000 Water 4.13 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 40.4 1.3e+004 0 Persistence Time: 3.9e+003 hr
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