Try beta.chemspider
4-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-2-methoxyphenol
COc1cc(ccc1O)Cc2c3cc(c(cc3ccn2)OC)OC
InChI=1S/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
NKHOXTRNHKKYSU-UHFFFAOYSA-N
CSID:90596, http://www.chemspider.com/Chemical-Structure.90596.html (accessed 12:23, May 4, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.38 (Adapted Stein & Brown method) Melting Pt (deg C): 195.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-010 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 11.14 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: 6.29E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.037E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1589 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2873 (weeks-months) Biowin4 (Primary Survey Model) : 3.5808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3972 Biowin6 (MITI Non-Linear Model): 0.1630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4223 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): 4.44E-006 Pa (3.33E-008 mm Hg) Log Koa (Koawin est ): 16.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.676 Octanol/air (Koa) model: 1.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.4362 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.426E+005 Log Koc: 5.535 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 = 1.908 (BCF = 80.97) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 6.29E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.679E+009 hours (6.996E+007 days) Half-Life from Model Lake : 1.832E+010 hours (7.632E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.000167 1.41 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.66 8.1e+003 0 Persistence Time: 1.83e+003 hr
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