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4-(2-Methyl-2-propanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2nc3c(s2)CCCC3
InChI=1S/C18H22N2OS/c1-18(2,3)13-10-8-12(9-11-13)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h8-11H,4-7H2,1-3H3,(H,19,20,21)
NCLVLUGTPVSCJX-UHFFFAOYSA-N
CSID:672670, http://www.chemspider.com/Chemical-Structure.672670.html (accessed 19:32, Apr 29, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.33 (Adapted Stein & Brown method) Melting Pt (deg C): 201.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-007 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): 0.1067 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.166E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -8.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6241 Biowin2 (Non-Linear Model) : 0.3803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2380 (months ) Biowin4 (Primary Survey Model) : 3.4461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0839 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1665 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 14.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7416 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.255E+004 Log Koc: 4.629 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 = 3.787 (BCF = 6121) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 3.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.165E+007 hours (1.319E+006 days) Half-Life from Model Lake : 3.453E+008 hours (1.439E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.000975 1.69 1000 Water 2.89 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 44.3 1.3e+004 0 Persistence Time: 4.84e+003 hr
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