Try beta.chemspider
6a,7,8,12b-Tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol
c1ccc2c(c1)CNC3C2c4cc(c(cc4OC3)O)O
InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2
QDUNOUQOKOYLCH-UHFFFAOYSA-N
CSID:21376168, http://www.chemspider.com/Chemical-Structure.21376168.html (accessed 11:56, Apr 25, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.73 (Adapted Stein & Brown method) Melting Pt (deg C): 182.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 2.619e+004 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4605 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 : 1.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.307E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -15.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1914 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6083 (weeks-months) Biowin4 (Primary Survey Model) : 3.5904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2840 Biowin6 (MITI Non-Linear Model): 0.0938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6110 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 16.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 1.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.0310 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.450 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.116E+004 Log Koc: 4.909 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 = 0.594 (BCF = 3.93) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 1.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.448E+013 hours (2.687E+012 days) Half-Life from Model Lake : 7.035E+014 hours (2.931E+013 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 4.3e-009 0.715 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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