Try beta.chemspider
N-Butyl-2-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenoxy]acetamide
CCCCNC(=O)COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCCC2
InChI=1S/C16H23N3O6S/c1-2-3-8-17-16(20)12-25-15-7-6-13(11-14(15)19(21)22)26(23,24)18-9-4-5-10-18/h6-7,11H,2-5,8-10,12H2,1H3,(H,17,20)
WHAXQOIRJXJPHM-UHFFFAOYSA-N
CSID:3637091, http://www.chemspider.com/Chemical-Structure.3637091.html (accessed 15:31, May 17, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.73 (Adapted Stein & Brown method) Melting Pt (deg C): 245.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-012 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 18.46 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.083E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -13.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7095 Biowin2 (Non-Linear Model) : 0.8594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3638 (weeks-months) Biowin4 (Primary Survey Model) : 3.7349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0014 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8275 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): 6.01E-008 Pa (4.51E-010 mm Hg) Log Koa (Koawin est ): 15.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.9 Octanol/air (Koa) model: 524 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 = 33.2712 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.858 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 : 6846 Log Koc: 3.835 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 = 1.031 (BCF = 10.74) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.635E+011 hours (2.348E+010 days) Half-Life from Model Lake : 6.147E+012 hours (2.561E+011 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 5.83e-005 7.72 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight