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N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide
c1cc(sc1)S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC3=CCCCC3
InChI=1S/C19H27N3O5S2/c23-18(20-10-9-15-6-2-1-3-7-15)19(24)21-14-16-22(11-5-12-27-16)29(25,26)17-8-4-13-28-17/h4,6,8,13,16H,1-3,5,7,9-12,14H2,(H,20,23)(H,21,24)
YNABVXCGEOWXDK-UHFFFAOYSA-N
CSID:3368814, http://www.chemspider.com/Chemical-Structure.3368814.html (accessed 04:24, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.47 (Adapted Stein & Brown method) Melting Pt (deg C): 298.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-016 (Modified Grain method) Subcooled liquid VP: 4.62E-013 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): 19.56 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -13.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6103 Biowin2 (Non-Linear Model) : 0.2128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1063 (months ) Biowin4 (Primary Survey Model) : 3.6118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0172 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6394 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): 6.16E-011 Pa (4.62E-013 mm Hg) Log Koa (Koawin est ): 15.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+004 Octanol/air (Koa) model: 1.61E+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 = 272.7122 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.239 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 991.5 Log Koc: 2.996 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 = 1.045 (BCF = 11.08) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 6.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+012 hours (7.365E+010 days) Half-Life from Model Lake : 1.928E+013 hours (8.035E+011 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.00817 0.381 1000 Water 21.4 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 1.52e+003 hr
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