- 1 of 1 defined stereocentres
(13aS)-5,8,13,13a-Tetrahydro-6H-isoquinolino[3,2-a]isoquinoline
c1ccc2c(c1)CCN3[C@H]2Cc4ccccc4C3
InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1
BRLDZKPJJNASGG-KRWDZBQOSA-N
CSID:144245, http://www.chemspider.com/Chemical-Structure.144245.html (accessed 07:02, Mar 29, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.53 (Adapted Stein & Brown method) Melting Pt (deg C): 117.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-005 (Modified Grain method) MP (exp database): 85 deg C Subcooled liquid VP: 0.000135 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): 105.4 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -5.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5396 Biowin2 (Non-Linear Model) : 0.1975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2746 (weeks-months) Biowin4 (Primary Survey Model) : 3.0832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1642 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3400 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): 0.018 Pa (0.000135 mm Hg) Log Koa (Koawin est ): 9.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000167 Octanol/air (Koa) model: 0.00114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00598 Mackay model : 0.0132 Octanol/air (Koa) model: 0.0836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.5928 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.807E+004 Log Koc: 4.992 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 = 2.401 (BCF = 252) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 5.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.593E+004 hours (663.6 days) Half-Life from Model Lake : 1.739E+005 hours (7245 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.119 4.17 1000 Water 15.2 900 1000 Soil 80.9 1.8e+003 1000 Sediment 3.84 8.1e+003 0 Persistence Time: 1.26e+003 hr
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