Try beta.chemspider
- 1 of 1 defined stereocentres
(6aR)-6-Methyl-2-(4-methylphenyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Oc5ccc4c(c2c3c(cc(c1ccc(cc1)C)c2)CCN([C@@H]3C4)C)c5O
InChI=1S/C24H23NO2/c1-14-3-5-15(6-4-14)18-11-17-9-10-25(2)20-13-16-7-8-21(26)24(27)23(16)19(12-18)22(17)20/h3-8,11-12,20,26-27H,9-10,13H2,1-2H3/t20-/m1/s1
CCXWWWZSTRJSFW-HXUWFJFHSA-N
CSID:9719727, http://www.chemspider.com/Chemical-Structure.9719727.html (accessed 01:43, Jul 27, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.37 (Adapted Stein & Brown method) Melting Pt (deg C): 230.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-014 (Modified Grain method) Subcooled liquid VP: 3.85E-012 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): 0.3243 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.495E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -8.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.1858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3995 (weeks-months) Biowin4 (Primary Survey Model) : 3.2344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0573 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4210 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): 5.13E-010 Pa (3.85E-012 mm Hg) Log Koa (Koawin est ): 13.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+003 Octanol/air (Koa) model: 7.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 542.6480 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.192 Min Ozone Reaction: OVERALL Ozone Rate Constant = 99.677498 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.556 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2492 Log Koc: 3.397 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 = 3.119 (BCF = 1316) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 7.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+007 hours (6.021E+005 days) Half-Life from Model Lake : 1.576E+008 hours (6.569E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00597 0.174 1000 Water 12.1 900 1000 Soil 62.6 1.8e+003 1000 Sediment 25.3 8.1e+003 0 Persistence Time: 1.39e+003 hr
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