Try beta.chemspider
- 1 of 1 defined stereocentres
(6aR)-6-Methyl-11-phenyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=CC=C4)C5=CC=CC=C5
InChI=1S/C23H21N/c1-24-14-13-17-9-5-12-20-22-18(15-21(24)23(17)20)10-6-11-19(22)16-7-3-2-4-8-16/h2-12,21H,13-15H2,1H3/t21-/m1/s1
TVYKKVMHDGSECW-OAQYLSRUSA-N
CSID:8239593, http://www.chemspider.com/Chemical-Structure.8239593.html (accessed 02:20, Jul 6, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.79 (Adapted Stein & Brown method) Melting Pt (deg C): 188.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-009 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 0.1652 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -6.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6315 Biowin2 (Non-Linear Model) : 0.3355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1285 (months ) Biowin4 (Primary Survey Model) : 2.9782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3098 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4804 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): 3.53E-005 Pa (2.65E-007 mm Hg) Log Koa (Koawin est ): 12.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0849 Octanol/air (Koa) model: 0.472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.754 Mackay model : 0.872 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9674 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.461E+006 Log Koc: 6.539 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 = 3.540 (BCF = 3464) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 4.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.508E+005 hours (1.045E+004 days) Half-Life from Model Lake : 2.736E+006 hours (1.14E+005 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.021 2.1 1000 Water 4.87 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 42.5 1.3e+004 0 Persistence Time: 3.32e+003 hr
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