[4-(1-Azepanylsulfonyl)-3,5-dimethyl-1H-pyrazol-1-yl](2-iodophenyl)methanone
Cc1c(c(n(n1)C(=O)c2ccccc2I)C)S(=O)(=O)N3CCCCCC3
InChI=1S/C18H22IN3O3S/c1-13-17(26(24,25)21-11-7-3-4-8-12-21)14(2)22(20-13)18(23)15-9-5-6-10-16(15)19/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
NFHGRZMBDIPUIL-UHFFFAOYSA-N
CSID:21078573, http://www.chemspider.com/Chemical-Structure.21078573.html (accessed 03:17, Apr 20, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.18 (Adapted Stein & Brown method) Melting Pt (deg C): 235.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.0237 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.384E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -8.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1338 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9275 (months ) Biowin4 (Primary Survey Model) : 2.8805 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8876 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0093 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 14.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 27.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4642 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7403 Log Koc: 3.869 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 = 3.412 (BCF = 2585) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 4.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.693E+007 hours (1.122E+006 days) Half-Life from Model Lake : 2.938E+008 hours (1.224E+007 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0396 3.98 1000 Water 5.76 1.44e+003 1000 Soil 58.2 2.88e+003 1000 Sediment 36 1.3e+004 0 Persistence Time: 3.08e+003 hr
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