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2-{4-[3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol
c1c2c(c(c3c1CCC3)CCCN4CCN(CC4)CCO)CCC2
InChI=1S/C21H32N2O/c24-15-14-23-12-10-22(11-13-23)9-3-8-21-19-6-1-4-17(19)16-18-5-2-7-20(18)21/h16,24H,1-15H2
JQTXFWSBYJZDFF-UHFFFAOYSA-N
CSID:722481, http://www.chemspider.com/Chemical-Structure.722481.html (accessed 15:10, Apr 26, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.32 (Adapted Stein & Brown method) Melting Pt (deg C): 189.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 5.95E-009 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): 18.56 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 444.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-014 atm-m3/mole Group Method: 1.14E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.632E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -11.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6127 Biowin2 (Non-Linear Model) : 0.1092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7493 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5846 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2279 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5014 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): 7.93E-007 Pa (5.95E-009 mm Hg) Log Koa (Koawin est ): 16.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 3.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.9804 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.555E+004 Log Koc: 4.659 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 = 1.950 (BCF = 89.22) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.308E+012 hours (3.879E+011 days) Half-Life from Model Lake : 1.015E+014 hours (4.231E+012 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 3.52e-008 1.02 1000 Water 3.78 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.43 3.89e+004 0 Persistence Time: 8.36e+003 hr
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