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S-[4-Methoxy-2-({[1-(3-methylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2,2-dimethylpropanethioate
CC(C)CCC1(CCCCC1)C(=O)Nc2cc(ccc2SC(=O)C(C)(C)C)OC
InChI=1S/C24H37NO3S/c1-17(2)12-15-24(13-8-7-9-14-24)21(26)25-19-16-18(28-6)10-11-20(19)29-22(27)23(3,4)5/h10-11,16-17H,7-9,12-15H2,1-6H3,(H,25,26)
ULANKOWCPOKYKM-UHFFFAOYSA-N
CSID:19054455, http://www.chemspider.com/Chemical-Structure.19054455.html (accessed 21:49, Jul 5, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.02 (Adapted Stein & Brown method) Melting Pt (deg C): 231.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 0.003645 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -9.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5220 Biowin2 (Non-Linear Model) : 0.1890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7353 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0948 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6999 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): 3.51E-007 Pa (2.63E-009 mm Hg) Log Koa (Koawin est ): 16.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56 Octanol/air (Koa) model: 2.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.1138 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.557E+004 Log Koc: 4.408 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 = 4.532 (BCF = 3.4e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.104E+007 hours (3.377E+006 days) Half-Life from Model Lake : 8.84E+008 hours (3.684E+007 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00421 2.59 1000 Water 0.777 4.32e+003 1000 Soil 49.3 8.64e+003 1000 Sediment 49.9 3.89e+004 0 Persistence Time: 1.26e+004 hr
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