- 1 of 1 defined stereocentres
(13aS)-2,3-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-10,11-diol
COc1cc2c(cc1OC)[C@@H]3Cc4cc(c(cc4CN3CC2)O)O
InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1
VAKIESMDOCVMDV-HNNXBMFYSA-N
CSID:154380, http://www.chemspider.com/Chemical-Structure.154380.html (accessed 20:23, Dec 3, 2023)
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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.51 (Adapted Stein & Brown method) Melting Pt (deg C): 196.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-011 (Modified Grain method) Subcooled liquid VP: 5.5E-009 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): 1582 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 389.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.320E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -16.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9912 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0677 (months ) Biowin4 (Primary Survey Model) : 3.1840 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0488 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6000 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): 7.33E-007 Pa (5.5E-009 mm Hg) Log Koa (Koawin est ): 18.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09 Octanol/air (Koa) model: 1.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.8775 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.358E+005 Log Koc: 5.133 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 = 1.389 (BCF = 24.47) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 2.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.95E+014 hours (2.063E+013 days) Half-Life from Model Lake : 5.4E+015 hours (2.25E+014 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 2.45e-009 1.45 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
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