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2-[(3-Allyl-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
C=CCn1c(=O)c2c(c3ccccc3[nH]2)nc1SCC(=O)Nc4cc(ccc4Cl)C(F)(F)F
InChI=1S/C22H16ClF3N4O2S/c1-2-9-30-20(32)19-18(13-5-3-4-6-15(13)28-19)29-21(30)33-11-17(31)27-16-10-12(22(24,25)26)7-8-14(16)23/h2-8,10,28H,1,9,11H2,(H,27,31)
VYGGQCIBLCGMDS-UHFFFAOYSA-N
CSID:21075337, http://www.chemspider.com/Chemical-Structure.21075337.html (accessed 08:45, Aug 1, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.90 (Adapted Stein & Brown method) Melting Pt (deg C): 298.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-016 (Modified Grain method) Subcooled liquid VP: 4.78E-013 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): 0.746 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.756E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -16.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2303 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2819 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2678 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5385 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): 6.37E-011 Pa (4.78E-013 mm Hg) Log Koa (Koawin est ): 19.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+004 Octanol/air (Koa) model: 1.35E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.1688 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 = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.446E+005 Log Koc: 5.927 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 = 2.030 (BCF = 107.1) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.227E+014 hours (3.428E+013 days) Half-Life from Model Lake : 8.975E+015 hours (3.74E+014 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.17e-005 2 1000 Water 4.7 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.588 3.89e+004 0 Persistence Time: 7.65e+003 hr
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