Try beta.chemspider
10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CN1CCc2cc3c(c-4c2C1Cc5c4cc(c(c5)OC)OC)OCO3
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
YJWBWQWUHVXPNC-UHFFFAOYSA-N
CSID:547811, http://www.chemspider.com/Chemical-Structure.547811.html (accessed 06:09, Jun 5, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.26 (Adapted Stein & Brown method) Melting Pt (deg C): 192.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-009 (Modified Grain method) Subcooled liquid VP: 3.43E-007 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): 6.435 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.198E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -11.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0177 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8122 (months ) Biowin4 (Primary Survey Model) : 3.2415 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3427 Biowin6 (MITI Non-Linear Model): 0.1283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5022 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): 4.57E-005 Pa (3.43E-007 mm Hg) Log Koa (Koawin est ): 14.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0656 Octanol/air (Koa) model: 77.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.703 Mackay model : 0.84 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.2820 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.853E+005 Log Koc: 5.455 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 = 1.956 (BCF = 90.29) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 2.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.948E+009 hours (2.062E+008 days) Half-Life from Model Lake : 5.398E+010 hours (2.249E+009 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 4.54e-006 1.06 1000 Water 9.3 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight