Isopropyl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-beta-carboline-3-carboxylate
CC(C)OC(=O)c1c(c2c(cn1)[nH]c3c2c(ccc3)Oc4ccc(cc4)Cl)COC
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3
SLYDYLLJUXFULK-UHFFFAOYSA-N
CSID:189915, http://www.chemspider.com/Chemical-Structure.189915.html (accessed 13:58, Mar 28, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.37 (Adapted Stein & Brown method) Melting Pt (deg C): 241.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-012 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 0.007118 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.663E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -13.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3216 Biowin2 (Non-Linear Model) : 0.1051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1270 (months ) Biowin4 (Primary Survey Model) : 3.3657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0447 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6489 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): 9.89E-008 Pa (7.42E-010 mm Hg) Log Koa (Koawin est ): 19.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.3 Octanol/air (Koa) model: 2.94E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1239 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.002 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.267E+005 Log Koc: 5.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.239 (BCF = 1734) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 2.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.486E+012 hours (1.869E+011 days) Half-Life from Model Lake : 4.894E+013 hours (2.039E+012 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 1.94e-006 4 1000 Water 5.67 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 3.66e+003 hr
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