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N-(3,5-Dichloro-2-methoxybenzyl)-2-adamantanamine
COc1c(cc(cc1Cl)Cl)CNC2C3CC4CC(C3)CC2C4
InChI=1S/C18H23Cl2NO/c1-22-18-14(7-15(19)8-16(18)20)9-21-17-12-3-10-2-11(5-12)6-13(17)4-10/h7-8,10-13,17,21H,2-6,9H2,1H3
XMSCLDKWICYMAQ-UHFFFAOYSA-N
CSID:3903186, http://www.chemspider.com/Chemical-Structure.3903186.html (accessed 02:19, Jun 16, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.13 (Adapted Stein & Brown method) Melting Pt (deg C): 146.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-007 (Modified Grain method) Subcooled liquid VP: 9.76E-006 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): 0.6153 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.148E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -5.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5064 Biowin2 (Non-Linear Model) : 0.0761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0003 (months ) Biowin4 (Primary Survey Model) : 3.1465 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0626 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2937 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): 0.0013 Pa (9.76E-006 mm Hg) Log Koa (Koawin est ): 11.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00231 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0769 Mackay model : 0.156 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3911 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.888E+004 Log Koc: 4.689 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 = 3.871 (BCF = 7427) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 4.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+004 hours (939.6 days) Half-Life from Model Lake : 2.462E+005 hours (1.026E+004 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.022 2.08 1000 Water 3.13 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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