{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}(2,3-dimethoxyphenyl)methanone
COc1cccc(c1OC)C(=O)N2CCN(CC2)Cc3ccc(c(c3)OCc4ccccc4)OC
InChI=1S/C28H32N2O5/c1-32-24-13-12-22(18-26(24)35-20-21-8-5-4-6-9-21)19-29-14-16-30(17-15-29)28(31)23-10-7-11-25(33-2)27(23)34-3/h4-13,18H,14-17,19-20H2,1-3H3
NWOVGXNHJGXVNI-UHFFFAOYSA-N
CSID:955766, http://www.chemspider.com/Chemical-Structure.955766.html (accessed 04:01, Apr 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.79 (Adapted Stein & Brown method) Melting Pt (deg C): 257.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-013 (Modified Grain method) Subcooled liquid VP: 9.5E-011 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): 2.671 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.480E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -16.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1813 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6265 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1762 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6596 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): 1.27E-008 Pa (9.5E-011 mm Hg) Log Koa (Koawin est ): 20.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 237 Octanol/air (Koa) model: 2.55E+007 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 = 196.6836 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.653 Hrs 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 : 4.171E+006 Log Koc: 6.620 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 = 1.624 (BCF = 42.12) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.175E+015 hours (2.156E+014 days) Half-Life from Model Lake : 5.645E+016 hours (2.352E+015 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 8.45e-009 1.31 1000 Water 6.72 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.199 3.89e+004 0 Persistence Time: 6.55e+003 hr
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