Try beta.chemspider
- 1 of 1 defined stereocentres
(7aS)-4,10,11-Trimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
CN1CCc2c3c(c4c(c2OC)OCO4)-c5cc(c(cc5C[C@@H]31)OC)OC
InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1
XEZKWYLHAOYOCL-AWEZNQCLSA-N
CSID:47455, http://www.chemspider.com/Chemical-Structure.47455.html (accessed 00:04, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-009 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 1.287e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1256.4 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 : 2.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.960E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -9.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3572 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9109 (months ) Biowin4 (Primary Survey Model) : 3.0832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0428 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6060 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): 4.04E-005 Pa (3.03E-007 mm Hg) Log Koa (Koawin est ): 10.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0743 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 0.455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 785.6111 E-12 cm3/molecule-sec Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.803 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1222.393799 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.350 Min Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.66 Log Koc: 1.999 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: 2.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+008 hours (1.743E+007 days) Half-Life from Model Lake : 4.564E+009 hours (1.902E+008 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 0.000129 0.0211 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.16e+003 hr
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