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6,8-Dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
c1c(cc(c2c1C3C=CCC3C(N2)C(=O)O)Cl)Cl
InChI=1S/C13H11Cl2NO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)
CBSRXMMJHDMLKI-UHFFFAOYSA-N
CSID:2140986, http://www.chemspider.com/Chemical-Structure.2140986.html (accessed 22:51, Jun 15, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.95 (Adapted Stein & Brown method) Melting Pt (deg C): 314.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-013 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 74.48 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.116E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6160 Biowin2 (Non-Linear Model) : 0.0484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6139 (weeks-months) Biowin4 (Primary Survey Model) : 3.6654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1653 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8751 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 7.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 7.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.000614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2665 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.777920 E-17 cm3/molecule-sec Half-Life = 0.055 Days (at 7E11 mol/cm3) Half-Life = 1.324 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 925.7 Log Koc: 2.966 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: 0.28 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.624E+005 hours (2.76E+004 days) Half-Life from Model Lake : 7.226E+006 hours (3.011E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.062 0.825 1000 Water 52 900 1000 Soil 47.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 613 hr
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