Try beta.chemspider
12-(Ethylsulfonyl)-3-methoxy-5,8,8a,9,10,11,12,12a,13,13a-decahydro-6H-isoquinolino[2,1-g][1,6]naphthyridine
CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC
InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3
UMGBFFAJXFXOIL-UHFFFAOYSA-N
CSID:3445276, http://www.chemspider.com/Chemical-Structure.3445276.html (accessed 05:09, Jun 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.83 (Adapted Stein & Brown method) Melting Pt (deg C): 197.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 149.9 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.607E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -9.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5553 Biowin2 (Non-Linear Model) : 0.1730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0059 (months ) Biowin4 (Primary Survey Model) : 3.0424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1092 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2101 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-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 12.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 0.449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.1210 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.178E+004 Log Koc: 4.856 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 = 1.587 (BCF = 38.61) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.942E+007 hours (3.726E+006 days) Half-Life from Model Lake : 9.755E+008 hours (4.065E+007 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000479 1.52 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.255 1.3e+004 0 Persistence Time: 2.65e+003 hr
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