Try beta.chemspider
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-[(3,4-dimethoxyphenyl)sulfonyl]-4-piperidinecarboxamide
COc1ccc(cc1OC)S(=O)(=O)N2CCC(CC2)C(=O)NCCC3=CCCCC3
InChI=1S/C22H32N2O5S/c1-28-20-9-8-19(16-21(20)29-2)30(26,27)24-14-11-18(12-15-24)22(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16,18H,3-5,7,10-15H2,1-2H3,(H,23,25)
LPJASLHVBKKBCM-UHFFFAOYSA-N
CSID:927953, http://www.chemspider.com/Chemical-Structure.927953.html (accessed 22:43, May 21, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.48 (Adapted Stein & Brown method) Melting Pt (deg C): 260.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 1.474 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.586E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -12.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0137 Biowin2 (Non-Linear Model) : 0.9820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0640 (months ) Biowin4 (Primary Survey Model) : 3.5775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2312 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7634 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): 8.47E-009 Pa (6.35E-011 mm Hg) Log Koa (Koawin est ): 16.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 3.07E+003 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 = 141.5489 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.907 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 8.654E+004 Log Koc: 4.937 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 = 2.086 (BCF = 121.8) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 8.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.501E+011 hours (6.254E+009 days) Half-Life from Model Lake : 1.637E+012 hours (6.823E+010 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.000908 0.473 1000 Water 9.34 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.09 1.3e+004 0 Persistence Time: 2.72e+003 hr
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