Try beta.chemspider
Methyl 6-methyl-2-({[4-methyl-2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)OC
InChI=1S/C24H31NO4S/c1-14-8-10-18(17(11-14)24(3,4)5)29-13-20(26)25-22-21(23(27)28-6)16-9-7-15(2)12-19(16)30-22/h8,10-11,15H,7,9,12-13H2,1-6H3,(H,25,26)
FZEVFSZDGGKBGC-UHFFFAOYSA-N
CSID:2068788, http://www.chemspider.com/Chemical-Structure.2068788.html (accessed 05:43, Jun 13, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.78 (Adapted Stein & Brown method) Melting Pt (deg C): 240.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-012 (Modified Grain method) Subcooled liquid VP: 8.16E-010 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): 0.003043 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.077E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -7.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9300 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9908 (months ) Biowin4 (Primary Survey Model) : 3.5175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3566 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0667 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): 1.09E-007 Pa (8.16E-010 mm Hg) Log Koa (Koawin est ): 14.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.6 Octanol/air (Koa) model: 116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.9007 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 1.131E+005 Log Koc: 5.054 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.546 (BCF = 3.517e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 3.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.633E+006 hours (1.514E+005 days) Half-Life from Model Lake : 3.964E+007 hours (1.651E+006 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0108 1.09 1000 Water 1.66 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.56e+003 hr
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