Try beta.chemspider
3-Bromo-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CN1CCc2c3c(c(c(c2Br)OC)OC)-c4cc(c(cc4CC31)OC)OC
InChI=1S/C21H24BrNO4/c1-23-7-6-12-17-14(23)8-11-9-15(24-2)16(25-3)10-13(11)18(17)20(26-4)21(27-5)19(12)22/h9-10,14H,6-8H2,1-5H3
UBIRBSHOBFFLDX-UHFFFAOYSA-N
CSID:3245347, http://www.chemspider.com/Chemical-Structure.3245347.html (accessed 20:28, Apr 26, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.86 (Adapted Stein & Brown method) Melting Pt (deg C): 206.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-010 (Modified Grain method) Subcooled liquid VP: 5.56E-008 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): 0.6614 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.668E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -10.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8622 Biowin2 (Non-Linear Model) : 0.9564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4664 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1999 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4459 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): 7.41E-006 Pa (5.56E-008 mm Hg) Log Koa (Koawin est ): 14.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.405 Octanol/air (Koa) model: 191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.5479 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.995E+005 Log Koc: 5.903 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 = 2.320 (BCF = 208.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.657E+009 hours (1.94E+008 days) Half-Life from Model Lake : 5.081E+010 hours (2.117E+009 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 1.01e-005 1.58 1000 Water 4.14 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.43 3.89e+004 0 Persistence Time: 8.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight