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N-Cycloheptyl-N~2~-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N~2~-(4-ethoxyphenyl)glycinamide
CCOc1ccc(cc1)N(CC(=O)NC2CCCCCC2)S(=O)(=O)c3c(noc3C)C
InChI=1S/C22H31N3O5S/c1-4-29-20-13-11-19(12-14-20)25(31(27,28)22-16(2)24-30-17(22)3)15-21(26)23-18-9-7-5-6-8-10-18/h11-14,18H,4-10,15H2,1-3H3,(H,23,26)
LTPPIAAQZVSJHG-UHFFFAOYSA-N
CSID:4468065, http://www.chemspider.com/Chemical-Structure.4468065.html (accessed 15:51, Apr 24, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.77 (Adapted Stein & Brown method) Melting Pt (deg C): 266.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-014 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.3192 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -11.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9849 Biowin2 (Non-Linear Model) : 0.9381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9437 (months ) Biowin4 (Primary Survey Model) : 3.3446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0424 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3873 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): 4.04E-009 Pa (3.03E-011 mm Hg) Log Koa (Koawin est ): 15.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 743 Octanol/air (Koa) model: 1.55E+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 = 59.3211 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.164 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 : 2.678E+004 Log Koc: 4.428 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 = 2.611 (BCF = 408) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 7.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.608E+010 hours (6.7E+008 days) Half-Life from Model Lake : 1.754E+011 hours (7.309E+009 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0155 4.33 1000 Water 8.69 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 5.37 1.3e+004 0 Persistence Time: 2.73e+003 hr
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