Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,6S)-6-{[3-(Methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CC1=C(C[C@H]([C@H](C1)C(=O)Nc2c(c3c(s2)CCCCC3)C(=O)OC)C(=O)O)C
InChI=1S/C21H27NO5S/c1-11-9-14(15(20(24)25)10-12(11)2)18(23)22-19-17(21(26)27-3)13-7-5-4-6-8-16(13)28-19/h14-15H,4-10H2,1-3H3,(H,22,23)(H,24,25)/t14-,15+/m0/s1
YYFJXWVWFNDEQO-LSDHHAIUSA-N
CSID:861757, http://www.chemspider.com/Chemical-Structure.861757.html (accessed 08:31, Jul 12, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.51 (Adapted Stein & Brown method) Melting Pt (deg C): 255.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-013 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.0525 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.657 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 : 7.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.842E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1209 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6039 (weeks-months) Biowin4 (Primary Survey Model) : 3.9456 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1706 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3766 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 19.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 2.62E+006 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 = 190.5433 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 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 : 1154 Log Koc: 3.062 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 7.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.487E+012 hours (6.195E+010 days) Half-Life from Model Lake : 1.622E+013 hours (6.758E+011 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 4.8e-005 0.196 1000 Water 5.26 900 1000 Soil 58.5 1.8e+003 1000 Sediment 36.2 8.1e+003 0 Persistence Time: 2.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight