Try beta.chemspider
1-Benzyl-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline
CCOc1ccc(cc1)c2cc3cc(c(cc3c(n2)Cc4ccccc4)OC)OC
InChI=1S/C26H25NO3/c1-4-30-21-12-10-19(11-13-21)23-15-20-16-25(28-2)26(29-3)17-22(20)24(27-23)14-18-8-6-5-7-9-18/h5-13,15-17H,4,14H2,1-3H3
JMONKZBXXCYAJM-UHFFFAOYSA-N
CSID:1180806, http://www.chemspider.com/Chemical-Structure.1180806.html (accessed 15:31, May 19, 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.39 (Adapted Stein & Brown method) Melting Pt (deg C): 231.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-011 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 0.01101 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-012 atm-m3/mole Group Method: 5.48E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.925E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -10.278 (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) : 1.1358 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0891 (months ) Biowin4 (Primary Survey Model) : 3.4391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2029 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1086 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): 3.64E-007 Pa (2.73E-009 mm Hg) Log Koa (Koawin est ): 16.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24 Octanol/air (Koa) model: 1.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.1511 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.444E+007 Log Koc: 7.159 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 = 4.212 (BCF = 1.628e+004) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 5.48E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.135E+006 hours (8.898E+004 days) Half-Life from Model Lake : 2.33E+007 hours (9.707E+005 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 0.014 1.38 1000 Water 2.1 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 63.7 1.3e+004 0 Persistence Time: 4.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight