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N-Cycloheptyl-N~2~-(2,5-dimethoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
COc1ccc(c(c1)N(CC(=O)NC2CCCCCC2)S(=O)(=O)C)OC
InChI=1S/C18H28N2O5S/c1-24-15-10-11-17(25-2)16(12-15)20(26(3,22)23)13-18(21)19-14-8-6-4-5-7-9-14/h10-12,14H,4-9,13H2,1-3H3,(H,19,21)
CFMUMALFHDXJBR-UHFFFAOYSA-N
CSID:1098904, http://www.chemspider.com/Chemical-Structure.1098904.html (accessed 13:06, Aug 1, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.79 (Adapted Stein & Brown method) Melting Pt (deg C): 233.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-009 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): 8.116 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 624.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.545E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0385 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1790 (months ) Biowin4 (Primary Survey Model) : 3.6527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2915 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5554 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 13.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 6.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.6979 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 293.3 Log Koc: 2.467 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 = 1.710 (BCF = 51.23) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.567E+008 hours (3.57E+007 days) Half-Life from Model Lake : 9.346E+009 hours (3.894E+008 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00444 1.67 1000 Water 10.6 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.364 1.3e+004 0 Persistence Time: 2.56e+003 hr
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