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Adamantan-1-yl{6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-2(1H)-isoquinolinyl}methanone
COc1ccccc1OCC2c3cc(c(cc3CCN2C(=O)C45CC6CC(C4)CC(C6)C5)OC)OC
InChI=1S/C30H37NO5/c1-33-25-6-4-5-7-26(25)36-18-24-23-14-28(35-3)27(34-2)13-22(23)8-9-31(24)29(32)30-15-19-10-20(16-30)12-21(11-19)17-30/h4-7,13-14,19-21,24H,8-12,15-18H2,1-3H3
SDHPWCALCGYPST-UHFFFAOYSA-N
CSID:2887943, http://www.chemspider.com/Chemical-Structure.2887943.html (accessed 00:40, May 22, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.91 (Adapted Stein & Brown method) Melting Pt (deg C): 251.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-013 (Modified Grain method) Subcooled liquid VP: 2.05E-010 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): 0.01356 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.378E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -12.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1220 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5391 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4346 Biowin6 (MITI Non-Linear Model): 0.0774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9497 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 18.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 8.47E+005 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 = 160.9275 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 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 : 3.965E+007 Log Koc: 7.598 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 = 3.606 (BCF = 4040) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.704E+011 hours (1.96E+010 days) Half-Life from Model Lake : 5.131E+012 hours (2.138E+011 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 2.41e-005 1.6 1000 Water 1.81 4.32e+003 1000 Soil 68.7 8.64e+003 1000 Sediment 29.5 3.89e+004 0 Persistence Time: 1.15e+004 hr
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