Try beta.chemspider
7-Methoxy-1-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-h]isoquinoline
n1c(OC)cc3c(c1)C2N(CCC2CC3)C
InChI=1S/C13H18N2O/c1-15-6-5-9-3-4-10-7-12(16-2)14-8-11(10)13(9)15/h7-9,13H,3-6H2,1-2H3
MMHQNOZJLLYHKX-UHFFFAOYSA-N
CSID:8373817, http://www.chemspider.com/Chemical-Structure.8373817.html (accessed 18:30, Apr 25, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.40 (Adapted Stein & Brown method) Melting Pt (deg C): 104.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000167 (Modified Grain method) Subcooled liquid VP: 0.00101 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): 6427 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.464E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -7.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4704 Biowin2 (Non-Linear Model) : 0.2448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1148 (months ) Biowin4 (Primary Survey Model) : 3.2346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1630 Biowin6 (MITI Non-Linear Model): 0.0597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1790 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): 0.135 Pa (0.00101 mm Hg) Log Koa (Koawin est ): 9.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-005 Octanol/air (Koa) model: 0.000632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000804 Mackay model : 0.00178 Octanol/air (Koa) model: 0.0482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1132 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5635 Log Koc: 3.751 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 = 0.874 (BCF = 7.484) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.318E+005 hours (3.466E+004 days) Half-Life from Model Lake : 9.074E+006 hours (3.781E+005 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.00685 2.4 1000 Water 22.8 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.84e+003 hr
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