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N-(3b,4,5,6,6a,7,9,9a,10,11,12,12a-Dodecahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinolin-2-yl)-2-methoxybenzamide
COc1ccccc1C(=O)Nc2cc3c4c(c2)C5CCCC5CN4CC6C3CCC6
InChI=1S/C26H30N2O2/c1-30-24-11-3-2-8-21(24)26(29)27-18-12-22-19-9-4-6-16(19)14-28-15-17-7-5-10-20(17)23(13-18)25(22)28/h2-3,8,11-13,16-17,19-20H,4-7,9-10,14-15H2,1H3,(H,27,29)
DKJZTZCRPBGKCN-UHFFFAOYSA-N
CSID:2130758, http://www.chemspider.com/Chemical-Structure.2130758.html (accessed 14:37, Jul 9, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.65 (Adapted Stein & Brown method) Melting Pt (deg C): 242.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-012 (Modified Grain method) Subcooled liquid VP: 6.48E-010 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): 0.0007418 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.049E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8980 Biowin2 (Non-Linear Model) : 0.9031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1973 (months ) Biowin4 (Primary Survey Model) : 3.5495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0897 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9644 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): 8.64E-008 Pa (6.48E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.7 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.7729 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 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 : 2.545E+006 Log Koc: 6.406 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 = 3.812 (BCF = 6488) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.732E+005 hours (2.388E+004 days) Half-Life from Model Lake : 6.254E+006 hours (2.606E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00918 0.949 1000 Water 1.42 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.71e+003 hr
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