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N-{2-[(Cyanomethyl)sulfanyl]phenyl}-2-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenoxy]acetamide
c1ccc(c(c1)NC(=O)COc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCCC3)SCC#N
InChI=1S/C20H20N4O6S2/c21-9-12-31-19-6-2-1-5-16(19)22-20(25)14-30-18-8-7-15(13-17(18)24(26)27)32(28,29)23-10-3-4-11-23/h1-2,5-8,13H,3-4,10-12,14H2,(H,22,25)
HNOWANLELZYAAQ-UHFFFAOYSA-N
CSID:4026671, http://www.chemspider.com/Chemical-Structure.4026671.html (accessed 22:53, Jun 15, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.49 (Adapted Stein & Brown method) Melting Pt (deg C): 310.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-017 (Modified Grain method) Subcooled liquid VP: 8.73E-014 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): 9.081 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.735E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -18.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8647 Biowin2 (Non-Linear Model) : 0.9650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7818 (months ) Biowin4 (Primary Survey Model) : 3.2692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2643 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8639 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): 1.16E-011 Pa (8.73E-014 mm Hg) Log Koa (Koawin est ): 20.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+005 Octanol/air (Koa) model: 9.66E+007 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 = 29.3418 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.374 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 : 1.09E+004 Log Koc: 4.038 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 = 0.555 (BCF = 3.589) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 2.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.823E+017 hours (2.01E+016 days) Half-Life from Model Lake : 5.261E+018 hours (2.192E+017 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 5.66e-007 8.75 1000 Water 31.7 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.58e+003 hr
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