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1-[4-(Adamantan-1-yl)phenoxy]-3-(4-benzyl-1-piperazinyl)-2-propanol
c1ccc(cc1)CN2CCN(CC2)CC(COc3ccc(cc3)C45CC6CC(C4)CC(C6)C5)O
InChI=1S/C30H40N2O2/c33-28(21-32-12-10-31(11-13-32)20-23-4-2-1-3-5-23)22-34-29-8-6-27(7-9-29)30-17-24-14-25(18-30)16-26(15-24)19-30/h1-9,24-26,28,33H,10-22H2
USZMJNUCTVKNJX-UHFFFAOYSA-N
CSID:2145252, http://www.chemspider.com/Chemical-Structure.2145252.html (accessed 22:19, Jul 4, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.43 (Adapted Stein & Brown method) Melting Pt (deg C): 239.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-014 (Modified Grain method) Subcooled liquid VP: 3.17E-012 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): 0.2019 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.563E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -13.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3525 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5833 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6651 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1030 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1808 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): 4.23E-010 Pa (3.17E-012 mm Hg) Log Koa (Koawin est ): 19.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+003 Octanol/air (Koa) model: 8.87E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.4780 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.452 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.628E+006 Log Koc: 6.560 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 = 2.986 (BCF = 967.5) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 2.89E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.348E+012 hours (1.812E+011 days) Half-Life from Model Lake : 4.744E+013 hours (1.976E+012 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.000148 0.982 1000 Water 1.75 4.32e+003 1000 Soil 67.5 8.64e+003 1000 Sediment 30.8 3.89e+004 0 Persistence Time: 1.15e+004 hr
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