- 1 of 1 defined stereocentres
(6aR)-2-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CCCN1CCc2cc(cc-3c2[C@H]1Cc4c3c(c(cc4)O)O)OC
InChI=1S/C20H23NO3/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/t16-/m1/s1
WNNMRMNAGNMVEW-MRXNPFEDSA-N
CSID:115765, http://www.chemspider.com/Chemical-Structure.115765.html (accessed 22:17, Apr 18, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.08 (Adapted Stein & Brown method) Melting Pt (deg C): 202.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-011 (Modified Grain method) Subcooled liquid VP: 2.37E-009 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): 13.62 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.840E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8602 Biowin2 (Non-Linear Model) : 0.7997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1302 (months ) Biowin4 (Primary Survey Model) : 3.1097 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0140 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7187 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): 3.16E-007 Pa (2.37E-009 mm Hg) Log Koa (Koawin est ): 18.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49 Octanol/air (Koa) model: 6.87E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.5501 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.050 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.223E+005 Log Koc: 5.794 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 = 2.260 (BCF = 182.1) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 6.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.746E+013 hours (7.274E+011 days) Half-Life from Model Lake : 1.904E+014 hours (7.935E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.43e-007 0.935 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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