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1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[4-(diphenylmethyl)-1-piperazinyl]ethanone
COc1cc2c(cc1OC)CN(CC2)C(=O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C30H35N3O3/c1-35-27-19-25-13-14-33(21-26(25)20-28(27)36-2)29(34)22-31-15-17-32(18-16-31)30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,19-20,30H,13-18,21-22H2,1-2H3
XFOAOTANMSXEBR-UHFFFAOYSA-N
CSID:4077568, http://www.chemspider.com/Chemical-Structure.4077568.html (accessed 13:10, Apr 26, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.86 (Adapted Stein & Brown method) Melting Pt (deg C): 262.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-013 (Modified Grain method) Subcooled liquid VP: 4.6E-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): 0.4691 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -17.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8906 Biowin2 (Non-Linear Model) : 0.9539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4151 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2588 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0635 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): 6.13E-009 Pa (4.6E-011 mm Hg) Log Koa (Koawin est ): 21.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 489 Octanol/air (Koa) model: 2.99E+008 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 = 291.2041 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.446 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 : 8.329E+006 Log Koc: 6.921 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 = 2.253 (BCF = 179.3) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.39E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.282E+015 hours (3.868E+014 days) Half-Life from Model Lake : 1.013E+017 hours (4.219E+015 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 8.32e-009 0.882 1000 Water 4.23 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.18 3.89e+004 0 Persistence Time: 7.97e+003 hr
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