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[4-(3-Ethoxy-4-methoxybenzyl)-1-piperazinyl](4-nitrophenyl)methanone
CCOc1cc(ccc1OC)CN2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C21H25N3O5/c1-3-29-20-14-16(4-9-19(20)28-2)15-22-10-12-23(13-11-22)21(25)17-5-7-18(8-6-17)24(26)27/h4-9,14H,3,10-13,15H2,1-2H3
MJNAPRDSPRXTQM-UHFFFAOYSA-N
CSID:974609, http://www.chemspider.com/Chemical-Structure.974609.html (accessed 08:28, May 1, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.62 (Adapted Stein & Brown method) Melting Pt (deg C): 227.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-011 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 25.88 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.890E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -15.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5210 Biowin2 (Non-Linear Model) : 0.4484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7216 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1006 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9532 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): 5.75E-007 Pa (4.31E-009 mm Hg) Log Koa (Koawin est ): 17.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22 Octanol/air (Koa) model: 1.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.8539 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.161E+004 Log Koc: 4.335 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 = 0.821 (BCF = 6.616) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.555E+014 hours (1.065E+013 days) Half-Life from Model Lake : 2.787E+015 hours (1.161E+014 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 6.62e-009 1.48 1000 Water 24.2 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.93e+003 hr
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