Try beta.chemspider
1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol
Cc1ccc(cc1N2CCN(CC2)CC(COC3C(C4CCC3(C4)C)(C)C)O)Cl
InChI=1S/C24H37ClN2O2/c1-17-5-6-19(25)13-21(17)27-11-9-26(10-12-27)15-20(28)16-29-22-23(2,3)18-7-8-24(22,4)14-18/h5-6,13,18,20,22,28H,7-12,14-16H2,1-4H3
UFXVOIFPWUTGHR-UHFFFAOYSA-N
CSID:3373671, http://www.chemspider.com/Chemical-Structure.3373671.html (accessed 13:14, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.51 (Adapted Stein & Brown method) Melting Pt (deg C): 203.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-012 (Modified Grain method) Subcooled liquid VP: 7.32E-010 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): 0.9995 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.260E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5477 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2048 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2433 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1276 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2807 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): 9.76E-008 Pa (7.32E-010 mm Hg) Log Koa (Koawin est ): 16.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 2.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.1833 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.584 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5243 Log Koc: 3.720 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 = 2.584 (BCF = 383.9) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.145E+010 hours (1.31E+009 days) Half-Life from Model Lake : 3.431E+011 hours (1.43E+010 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 8.59e-005 0.919 1000 Water 2.73 4.32e+003 1000 Soil 80.4 8.64e+003 1000 Sediment 16.8 3.89e+004 0 Persistence Time: 9.69e+003 hr
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