Try beta.chemspider
2-(Dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
Cn1c2cc(c(cc2c(c1CSc3ccccc3)C(=O)OCCN(C)C)OC)Br
InChI=1S/C22H25BrN2O3S/c1-24(2)10-11-28-22(26)21-16-12-20(27-4)17(23)13-18(16)25(3)19(21)14-29-15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3
VWMZSHYIDHOICF-UHFFFAOYSA-N
CSID:1242609, http://www.chemspider.com/Chemical-Structure.1242609.html (accessed 01:11, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.53 (Adapted Stein & Brown method) Melting Pt (deg C): 230.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 0.242 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -12.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6388 Biowin2 (Non-Linear Model) : 0.6119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8574 (months ) Biowin4 (Primary Survey Model) : 3.0284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0150 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6124 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): 3.83E-007 Pa (2.87E-009 mm Hg) Log Koa (Koawin est ): 18.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84 Octanol/air (Koa) model: 3.48E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.8923 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.002E+005 Log Koc: 5.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.469 (BCF = 2943) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 4.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.881E+011 hours (1.201E+010 days) Half-Life from Model Lake : 3.143E+012 hours (1.31E+011 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 6.92e-006 1.3 1000 Water 4.43 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 4.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight