Try beta.chemspider
- 2 of 2 defined stereocentres
3-[(4aS,12aR)-2-Methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a(2H)-yl]phenol
CN1CC[C@@]2(CC3=NC4=CC=CC=C4C=C3C[C@H]2C1)C5=CC(=CC=C5)O
InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1
LEPBHAAYNPPRRA-WMZHIEFXSA-N
CSID:8125649, http://www.chemspider.com/Chemical-Structure.8125649.html (accessed 21:48, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.16 (Adapted Stein & Brown method) Melting Pt (deg C): 207.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-011 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 17.49 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28869 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 : 2.11E-015 atm-m3/mole Group Method: 9.09E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.291E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -13.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4195 Biowin2 (Non-Linear Model) : 0.0226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8777 (months ) Biowin4 (Primary Survey Model) : 2.8120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2310 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9949 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): 1E-006 Pa (7.52E-009 mm Hg) Log Koa (Koawin est ): 17.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99 Octanol/air (Koa) model: 2.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6350 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.344E+006 Log Koc: 6.971 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 = 3.061 (BCF = 1150) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 9.09E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.195E+013 hours (4.981E+011 days) Half-Life from Model Lake : 1.304E+014 hours (5.434E+012 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 5.96e-008 1.25 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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