Try beta.chemspider
7,8-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
O(c1c(OC)ccc2c1CN(CC2)C)C
InChI=1S/C12H17NO2/c1-13-7-6-9-4-5-11(14-2)12(15-3)10(9)8-13/h4-5H,6-8H2,1-3H3
XCKFPYYZKVZCIR-UHFFFAOYSA-N
CSID:8711704, http://www.chemspider.com/Chemical-Structure.8711704.html (accessed 04:58, Apr 29, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.28 (Adapted Stein & Brown method) Melting Pt (deg C): 77.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00127 (Modified Grain method) Subcooled liquid VP: 0.00403 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): 6.213e+004 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6168e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.575E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -5.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2511 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4690 (weeks-months) Biowin4 (Primary Survey Model) : 3.2412 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0864 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4991 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): 0.537 Pa (0.00403 mm Hg) Log Koa (Koawin est ): 5.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-006 Octanol/air (Koa) model: 2.4E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000202 Mackay model : 0.000446 Octanol/air (Koa) model: 1.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 458.9296 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.781 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2053.525146 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.804 Min Fraction sorbed to airborne particulates (phi): 0.000324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.03 Log Koc: 1.147 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: 0.96 (estimated) Volatilization from Water: Henry LC: 2.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3698 hours (154.1 days) Half-Life from Model Lake : 4.047E+004 hours (1686 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00117 0.0131 1000 Water 50 900 1000 Soil 49.9 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 589 hr
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