Try beta.chemspider
4-Methoxy-8,9-dimethyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h]isoquinoline
CC1c2c(cc(c3c2OCO3)OC)CCN1C
InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3
PNFBXEKHLUDPIM-UHFFFAOYSA-N
CSID:26651, http://www.chemspider.com/Chemical-Structure.26651.html (accessed 05:49, Jun 13, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.47 (Adapted Stein & Brown method) Melting Pt (deg C): 115.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-005 (Modified Grain method) Subcooled liquid VP: 0.000381 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): 2048 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.377E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -8.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1752 (months ) Biowin4 (Primary Survey Model) : 3.3831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4965 Biowin6 (MITI Non-Linear Model): 0.4136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3676 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): 0.0508 Pa (0.000381 mm Hg) Log Koa (Koawin est ): 10.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E-005 Octanol/air (Koa) model: 0.0152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00213 Mackay model : 0.0047 Octanol/air (Koa) model: 0.548 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.3243 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.643 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2163 Log Koc: 3.335 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 = 1.240 (BCF = 17.37) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.856E+006 hours (2.856E+005 days) Half-Life from Model Lake : 7.479E+007 hours (3.116E+006 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.000733 0.855 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.34e+003 hr
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