Try beta.chemspider
- 2 of 2 defined stereocentres
(7aS,8S)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol
CN1CCc2cc3c(c-4c2[C@H]1[C@H](c5c4cccc5)O)OCO3
InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1
NVMGTUCOAQKLLO-IRXDYDNUSA-N
CSID:10379542, http://www.chemspider.com/Chemical-Structure.10379542.html (accessed 17:38, Apr 25, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.30 (Adapted Stein & Brown method) Melting Pt (deg C): 187.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-010 (Modified Grain method) Subcooled liquid VP: 8.42E-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): 120.1 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.501E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -13.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8789 Biowin2 (Non-Linear Model) : 0.9418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2606 (weeks-months) Biowin4 (Primary Survey Model) : 3.3488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3060 Biowin6 (MITI Non-Linear Model): 0.1548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6023 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): 1.12E-006 Pa (8.42E-009 mm Hg) Log Koa (Koawin est ): 15.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67 Octanol/air (Koa) model: 491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.6724 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1457 Log Koc: 3.163 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 = 1.045 (BCF = 11.08) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 2.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.413E+011 hours (1.839E+010 days) Half-Life from Model Lake : 4.814E+012 hours (2.006E+011 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 2.67e-006 1.21 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.55e+003 hr
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