Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2R)-2-{[4-(1-Piperidinylsulfonyl)phenyl]carbamoyl}cyclohexanecarboxylic acid
c1cc(ccc1NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)S(=O)(=O)N3CCCCC3
InChI=1S/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1
WKLJTSBXAWSUKP-SJORKVTESA-N
CSID:920878, http://www.chemspider.com/Chemical-Structure.920878.html (accessed 11:54, May 18, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.51 (Adapted Stein & Brown method) Melting Pt (deg C): 264.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-014 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 2.454 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 231.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.982E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8426 Biowin2 (Non-Linear Model) : 0.6773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6378 (weeks-months) Biowin4 (Primary Survey Model) : 3.8696 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0816 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9280 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): 5.23E-009 Pa (3.92E-011 mm Hg) Log Koa (Koawin est ): 18.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 574 Octanol/air (Koa) model: 8.65E+005 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 = 46.6823 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.749 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 978.2 Log Koc: 2.990 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 = 0.500 (BCF = 3.162) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.578E+013 hours (1.491E+012 days) Half-Life from Model Lake : 3.903E+014 hours (1.626E+013 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 9.88e-006 5.5 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.86e+003 hr
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