Try beta.chemspider
N-(4-Chlorobenzyl)-1,3,5-triazatricyclo[3.3.1.1~3,7~]decan-7-amine
c1cc(ccc1CNC23CN4CN(C2)CN(C3)C4)Cl
InChI=1S/C14H19ClN4/c15-13-3-1-12(2-4-13)5-16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-4,16H,5-11H2
XBSQORRKIRMFIR-UHFFFAOYSA-N
CSID:739975, http://www.chemspider.com/Chemical-Structure.739975.html (accessed 15:23, May 21, 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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.99 (Adapted Stein & Brown method) Melting Pt (deg C): 150.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-006 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 5.957e+005 log Kow used: -0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -7.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2135 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4244 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3060 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1691 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0568 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): 0.00656 Pa (4.92E-005 mm Hg) Log Koa (Koawin est ): 7.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000457 Octanol/air (Koa) model: 4.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0353 Octanol/air (Koa) model: 0.000327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 365.7543 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.055 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+004 Log Koc: 4.153 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 = 0.500 (BCF = 3.162) log Kow used: -0.65 (estimated) Volatilization from Water: Henry LC: 3.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.971E+006 hours (1.238E+005 days) Half-Life from Model Lake : 3.242E+007 hours (1.351E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0028 0.702 1000 Water 54.2 4.32e+003 1000 Soil 45.7 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 1.44e+003 hr
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