Try beta.chemspider
3-{[3-(Ethoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CCOC(=O)c1c2c(sc1NC(=O)C3C4CCC(C3C(=O)O)C4=C(C)C)CCCCC2
InChI=1S/C24H31NO5S/c1-4-30-24(29)20-13-8-6-5-7-9-16(13)31-22(20)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)23(27)28/h14-15,18-19H,4-11H2,1-3H3,(H,25,26)(H,27,28)
WLTDVBVMEOWHQV-UHFFFAOYSA-N
CSID:2205599, http://www.chemspider.com/Chemical-Structure.2205599.html (accessed 14:49, Jun 3, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.66 (Adapted Stein & Brown method) Melting Pt (deg C): 269.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-014 (Modified Grain method) Subcooled liquid VP: 2E-011 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): 0.005308 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.551E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -13.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1018 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5154 (weeks-months) Biowin4 (Primary Survey Model) : 3.8878 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1257 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2717 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): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 19.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 1.89E+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 = 191.0789 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! 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 : 7390 Log Koc: 3.869 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 8.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.511E+012 hours (6.295E+010 days) Half-Life from Model Lake : 1.648E+013 hours (6.868E+011 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 0.000231 0.196 1000 Water 2.35 900 1000 Soil 43 1.8e+003 1000 Sediment 54.7 8.1e+003 0 Persistence Time: 3.66e+003 hr
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