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{4-[3-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-nitrophenyl]-1-piperazinyl}(4-methoxyphenyl)methanone
COc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCc5ccccc5C4)[N+](=O)[O-]
InChI=1S/C27H28N4O4/c1-35-24-9-6-21(7-10-24)27(32)29-16-14-28(15-17-29)23-8-11-25(31(33)34)26(18-23)30-13-12-20-4-2-3-5-22(20)19-30/h2-11,18H,12-17,19H2,1H3
DQFMVSCZEYYZGQ-UHFFFAOYSA-N
CSID:2193335, http://www.chemspider.com/Chemical-Structure.2193335.html (accessed 01:05, May 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.67 (Adapted Stein & Brown method) Melting Pt (deg C): 270.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-014 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.08191 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.695E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -15.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2037 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2885 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6956 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6510 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7760 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): 2.36E-009 Pa (1.77E-011 mm Hg) Log Koa (Koawin est ): 19.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+003 Octanol/air (Koa) model: 5.93E+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 = 267.1370 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.828 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 : 4.798E+005 Log Koc: 5.681 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 = 2.660 (BCF = 457.5) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.486E+013 hours (2.286E+012 days) Half-Life from Model Lake : 5.985E+014 hours (2.494E+013 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 3.56e-006 0.961 1000 Water 3.71 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 4.01 3.89e+004 0 Persistence Time: 8.43e+003 hr
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