Try beta.chemspider
N~2~-[(4-Methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)-N-(tetrahydro-2-furanylmethyl)glycinamide
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCC2CCCO2)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C20H23N3O6S/c1-15-7-9-19(10-8-15)30(27,28)22(16-4-2-5-17(12-16)23(25)26)14-20(24)21-13-18-6-3-11-29-18/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24)
VCISORZUXXDNSE-UHFFFAOYSA-N
CSID:2222423, http://www.chemspider.com/Chemical-Structure.2222423.html (accessed 17:00, Jun 16, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.71 (Adapted Stein & Brown method) Melting Pt (deg C): 272.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-014 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 5.249 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.858E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -14.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1536 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9339 (months ) Biowin4 (Primary Survey Model) : 3.2411 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3593 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6069 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): 1.85E-009 Pa (1.39E-011 mm Hg) Log Koa (Koawin est ): 16.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+003 Octanol/air (Koa) model: 9.91E+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 = 38.4551 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.338 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 : 3782 Log Koc: 3.578 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 = 1.254 (BCF = 17.95) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.805E+012 hours (2.419E+011 days) Half-Life from Model Lake : 6.332E+013 hours (2.638E+012 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.000146 6.67 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight