Try beta.chemspider
- 1 of 1 defined stereocentres
(6aR)-5,6,6a,7-Tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
C1CN[C@@H]2CC3=C(C4=CC=CC1=C24)C(=CC=C3)O
InChI=1S/C16H15NO/c18-14-6-2-4-11-9-13-15-10(7-8-17-13)3-1-5-12(15)16(11)14/h1-6,13,17-18H,7-9H2/t13-/m1/s1
MHKSWTAPYIFAAP-CYBMUJFWSA-N
CSID:8665446, http://www.chemspider.com/Chemical-Structure.8665446.html (accessed 09:41, Apr 30, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.77 (Adapted Stein & Brown method) Melting Pt (deg C): 156.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-008 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 89.7 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.11 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 : 2.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.655E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -7.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9471 Biowin2 (Non-Linear Model) : 0.8661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8592 (weeks ) Biowin4 (Primary Survey Model) : 3.6781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3093 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3844 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): 3.07E-005 Pa (2.3E-007 mm Hg) Log Koa (Koawin est ): 9.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0978 Octanol/air (Koa) model: 0.00206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.887 Octanol/air (Koa) model: 0.141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 477.3549 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.133 Min Ozone Reaction: OVERALL Ozone Rate Constant = 39.837498 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.424 Min Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1330 Log Koc: 3.124 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 = 1.546 (BCF = 35.15) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 2.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.712E+005 hours (1.546E+004 days) Half-Life from Model Lake : 4.049E+006 hours (1.687E+005 days) Removal In Wastewater Treatment: Total removal: 5.07 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.0275 0.302 1000 Water 24.6 360 1000 Soil 75 720 1000 Sediment 0.354 3.24e+003 0 Persistence Time: 482 hr
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