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Methyl [4-({4-[cyclohexyl(methyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate
CN(C1CCCCC1)C(=O)C2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)OC
InChI=1S/C21H31N3O5S/c1-23(18-6-4-3-5-7-18)20(25)16-12-14-24(15-13-16)30(27,28)19-10-8-17(9-11-19)22-21(26)29-2/h8-11,16,18H,3-7,12-15H2,1-2H3,(H,22,26)
ZZGFOOYNGMXSBI-UHFFFAOYSA-N
CSID:3300890, http://www.chemspider.com/Chemical-Structure.3300890.html (accessed 14:38, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.24 (Adapted Stein & Brown method) Melting Pt (deg C): 245.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-012 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 4.475 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.290E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8289 Biowin2 (Non-Linear Model) : 0.6215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1313 (months ) Biowin4 (Primary Survey Model) : 3.6155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2703 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2739 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): 5.84E-008 Pa (4.38E-010 mm Hg) Log Koa (Koawin est ): 15.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.4 Octanol/air (Koa) model: 374 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 = 76.9595 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 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 : 3403 Log Koc: 3.532 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-003 L/mol-sec Kb Half-Life at pH 8: 19.952 years Kb Half-Life at pH 7: 199.523 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.645 (BCF = 44.16) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.804E+010 hours (2.835E+009 days) Half-Life from Model Lake : 7.422E+011 hours (3.093E+010 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000303 3.34 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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