Try beta.chemspider
N~2~-(1-Azepanylsulfonyl)-N-propylglycinamide
CCCNC(=O)CNS(=O)(=O)N1CCCCCC1
InChI=1S/C11H23N3O3S/c1-2-7-12-11(15)10-13-18(16,17)14-8-5-3-4-6-9-14/h13H,2-10H2,1H3,(H,12,15)
DWDNYWCOZRSMEG-UHFFFAOYSA-N
CSID:16991779, http://www.chemspider.com/Chemical-Structure.16991779.html (accessed 23:10, May 6, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.27 (Adapted Stein & Brown method) Melting Pt (deg C): 190.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-009 (Modified Grain method) Subcooled liquid VP: 4.08E-007 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): 4549 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2038e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.977E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -9.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8256 Biowin2 (Non-Linear Model) : 0.8534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5320 (weeks-months) Biowin4 (Primary Survey Model) : 3.6530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2806 Biowin6 (MITI Non-Linear Model): 0.1336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4535 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): 5.44E-005 Pa (4.08E-007 mm Hg) Log Koa (Koawin est ): 10.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0551 Octanol/air (Koa) model: 0.00506 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.666 Mackay model : 0.815 Octanol/air (Koa) model: 0.288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0612 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 926.4 Log Koc: 2.967 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: 0.66 (estimated) Volatilization from Water: Henry LC: 5.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+008 hours (7.482E+006 days) Half-Life from Model Lake : 1.959E+009 hours (8.163E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000276 5.7 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight