Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(6aS)-1-Hydroxy-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium
Oc2c4c1c(OC)cccc1C[C@H]3c4c(cc2OC)CC[NH+]3C
InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1
RQCOQZNIQLKGTN-ZDUSSCGKSA-O
CSID:5308811, http://www.chemspider.com/Chemical-Structure.5308811.html (accessed 04:24, Jun 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.69 (Adapted Stein & Brown method) Melting Pt (deg C): 186.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 16.42 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.987 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 : 1.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.764E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -12.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8830 Biowin2 (Non-Linear Model) : 0.9490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.1674 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0883 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7530 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 15.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.3131 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.834E+004 Log Koc: 4.894 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 = 1.739 (BCF = 54.83) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.298E+010 hours (2.208E+009 days) Half-Life from Model Lake : 5.78E+011 hours (2.408E+010 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 1.05e-006 1.17 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight