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2-[2,2-Dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-{[(4-fluorophenyl)sulfonyl]methyl}ethanamine
Cc1c(c2ccccc2[nH]1)C3C(C3(C)C)CCNCS(=O)(=O)c4ccc(cc4)F
InChI=1S/C23H27FN2O2S/c1-15-21(18-6-4-5-7-20(18)26-15)22-19(23(22,2)3)12-13-25-14-29(27,28)17-10-8-16(24)9-11-17/h4-11,19,22,25-26H,12-14H2,1-3H3
KYMABHKBLRJVOF-UHFFFAOYSA-N
CSID:18495262, http://www.chemspider.com/Chemical-Structure.18495262.html (accessed 22:27, May 26, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.22 (Adapted Stein & Brown method) Melting Pt (deg C): 235.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 2.702 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -9.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1806 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5388 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1439 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5792 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 14.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 49.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.9731 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.389 Min 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 : 4.71E+006 Log Koc: 6.673 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 = 2.881 (BCF = 760.9) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 5.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+008 hours (9.13E+006 days) Half-Life from Model Lake : 2.39E+009 hours (9.96E+007 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.00349 0.746 1000 Water 4.4 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 9.58 3.89e+004 0 Persistence Time: 6.39e+003 hr
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