Try beta.chemspider
- Charge
1-Isobutyl-6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolinium
CC(C)CC1c2cc(c(cc2CC[N+]1(C)C)OC)OC
InChI=1S/C17H28NO2/c1-12(2)9-15-14-11-17(20-6)16(19-5)10-13(14)7-8-18(15,3)4/h10-12,15H,7-9H2,1-6H3/q+1
NJITUFVIVRZSNR-UHFFFAOYSA-N
CSID:10167626, http://www.chemspider.com/Chemical-Structure.10167626.html (accessed 09:31, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.96 (Adapted Stein & Brown method) Melting Pt (deg C): 209.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 4353 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.585E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -13.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9335 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3928 (weeks-months) Biowin4 (Primary Survey Model) : 3.5318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2370 Biowin6 (MITI Non-Linear Model): 0.1750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2625 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 13.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 15.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9683 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6773 Log Koc: 3.831 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 = 0.500 (BCF = 3.162) log Kow used: 0.67 (estimated) Volatilization from Water: Henry LC: 1.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.488E+011 hours (2.287E+010 days) Half-Life from Model Lake : 5.987E+012 hours (2.495E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.77e-007 2.62 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight