Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(3aR,4S,9bS)-6-Ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CCOc1cccc2c1N[C@@H]([C@H]3[C@@H]2C=CC3)C(=O)[O-]
InChI=1S/C15H17NO3/c1-2-19-12-8-4-7-10-9-5-3-6-11(9)14(15(17)18)16-13(10)12/h3-5,7-9,11,14,16H,2,6H2,1H3,(H,17,18)/p-1/t9-,11-,14+/m1/s1
GRFQAIBGNQTAEC-UDZFHETQSA-M
CSID:10058293, http://www.chemspider.com/Chemical-Structure.10058293.html (accessed 04:34, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.54 (Adapted Stein & Brown method) Melting Pt (deg C): 303.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-011 (Modified Grain method) Subcooled liquid VP: 9E-008 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): 1097 log Kow used: -0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.92 (KowWin est) Log Kaw used: -7.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5033 Biowin2 (Non-Linear Model) : 0.0871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0065 (weeks ) Biowin4 (Primary Survey Model) : 3.8927 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5200 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): 1.2E-005 Pa (9E-008 mm Hg) Log Koa (Koawin est ): 6.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.25 Octanol/air (Koa) model: 2.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 0.000163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 348.6708 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.087 Min Ozone Reaction: OVERALL Ozone Rate Constant = 46.500000 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 35.489 Min Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.8 Log Koc: 2.045 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 = 0.500 (BCF = 3.162) log Kow used: -0.92 (estimated) Volatilization from Water: Henry LC: 3.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.663E+006 hours (1.11E+005 days) Half-Life from Model Lake : 2.905E+007 hours (1.211E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0358 0.328 1000 Water 45.6 360 1000 Soil 54.3 720 1000 Sediment 0.0835 3.24e+003 0 Persistence Time: 382 hr
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