Try beta.chemspider
1-Benzyl-3-ethyl-6,7-dimethoxyisoquinoline
CCc1cc2cc(c(cc2c(n1)Cc3ccccc3)OC)OC
InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3
MYCMTMIGRXJNSO-UHFFFAOYSA-N
CSID:64045, http://www.chemspider.com/Chemical-Structure.64045.html (accessed 04:26, May 15, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.10 (Adapted Stein & Brown method) Melting Pt (deg C): 168.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-007 (Modified Grain method) MP (exp database): 78.5 deg C Subcooled liquid VP: 1.61E-006 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): 0.5089 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-010 atm-m3/mole Group Method: 1.34E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.974E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -7.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1025 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2759 (weeks-months) Biowin4 (Primary Survey Model) : 3.4263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1437 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1646 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): 0.000215 Pa (1.61E-006 mm Hg) Log Koa (Koawin est ): 12.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.014 Octanol/air (Koa) model: 2.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.335 Mackay model : 0.528 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5396 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.072E+005 Log Koc: 5.316 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 = 3.212 (BCF = 1631) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.34E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.661E+004 hours (3192 days) Half-Life from Model Lake : 8.359E+005 hours (3.483E+004 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.0267 1.23 1000 Water 9.97 900 1000 Soil 62.9 1.8e+003 1000 Sediment 27.1 8.1e+003 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight