Try beta.chemspider
2,3,10-Trimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-11-amine
COc1cc2c(cc1OC)C3Cc4cc(c(cc4CN3CC2)OC)N
InChI=1S/C20H24N2O3/c1-23-18-9-14-11-22-5-4-12-8-19(24-2)20(25-3)10-15(12)17(22)7-13(14)6-16(18)21/h6,8-10,17H,4-5,7,11,21H2,1-3H3
LSCVVWOSMUGSFQ-UHFFFAOYSA-N
CSID:165980, http://www.chemspider.com/Chemical-Structure.165980.html (accessed 17:29, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.07 (Adapted Stein & Brown method) Melting Pt (deg C): 195.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-009 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 272.3 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.185E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -12.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6515 Biowin2 (Non-Linear Model) : 0.8748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7331 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0805 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9408 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): 3.09E-005 Pa (2.32E-007 mm Hg) Log Koa (Koawin est ): 15.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.097 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.778 Mackay model : 0.886 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.3483 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.386E+004 Log Koc: 4.642 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 = 1.484 (BCF = 30.5) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 4.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.622E+011 hours (1.092E+010 days) Half-Life from Model Lake : 2.86E+012 hours (1.192E+011 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 5.59e-008 1.02 1000 Water 8.07 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.153 3.89e+004 0 Persistence Time: 5.98e+003 hr
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