2-Methyl-4-[4-(methylsulfanyl)phenyl]-7-[3-(4-morpholinyl)propoxy]-1,2,3,4-tetrahydroisoquinoline
CN1Cc2cc(ccc2C(C1)c3ccc(cc3)SC)OCCCN4CCOCC4
InChI=1S/C24H32N2O2S/c1-25-17-20-16-21(28-13-3-10-26-11-14-27-15-12-26)6-9-23(20)24(18-25)19-4-7-22(29-2)8-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
XYYGFCDTBHAUSN-UHFFFAOYSA-N
CSID:17625491, http://www.chemspider.com/Chemical-Structure.17625491.html (accessed 05:48, Apr 20, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.62 (Adapted Stein & Brown method) Melting Pt (deg C): 216.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 1.66E-008 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): 15.32 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.315E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0202 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6362 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6753 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2485 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8308 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): 2.21E-006 Pa (1.66E-008 mm Hg) Log Koa (Koawin est ): 17.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: 3.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.0423 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.193 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.422E+005 Log Koc: 5.534 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 = 2.213 (BCF = 163.3) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.91E+011 hours (4.129E+010 days) Half-Life from Model Lake : 1.081E+013 hours (4.505E+011 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.6e-007 0.773 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
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