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[4-(1-Phenylcyclohexyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone
COc1cc(cc(c1OC)OC)C(=O)N2CCN(CC2)C3(CCCCC3)c4ccccc4
InChI=1S/C26H34N2O4/c1-30-22-18-20(19-23(31-2)24(22)32-3)25(29)27-14-16-28(17-15-27)26(12-8-5-9-13-26)21-10-6-4-7-11-21/h4,6-7,10-11,18-19H,5,8-9,12-17H2,1-3H3
GQGMPZKNIRLTOT-UHFFFAOYSA-N
CSID:4471506, http://www.chemspider.com/Chemical-Structure.4471506.html (accessed 11:48, May 20, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.04 (Adapted Stein & Brown method) Melting Pt (deg C): 233.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 2.601 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.440E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -14.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8835 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5565 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3388 Biowin6 (MITI Non-Linear Model): 0.0633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3755 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): 2.6E-007 Pa (1.95E-009 mm Hg) Log Koa (Koawin est ): 17.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 1.3E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.1071 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.336E+005 Log Koc: 5.126 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 = 1.852 (BCF = 71.09) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 9.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.303E+013 hours (5.429E+011 days) Half-Life from Model Lake : 1.421E+014 hours (5.923E+012 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 1.25e-007 1.21 1000 Water 5.35 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.343 3.89e+004 0 Persistence Time: 7.25e+003 hr
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