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- Double-bond stereo
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-7-methoxy-3,4-dihydro-2H-1,4-benzothiazine-5,8-dione 1,1-dioxide
CC(=CCC/C(=C/CC1=C(C(=O)C2=C(C1=O)NCCS2(=O)=O)OC)/C)C
InChI=1S/C19H25NO5S/c1-12(2)6-5-7-13(3)8-9-14-16(21)15-19(17(22)18(14)25-4)26(23,24)11-10-20-15/h6,8,20H,5,7,9-11H2,1-4H3/b13-8+
MTOMQQYCVUGPRP-MDWZMJQESA-N
CSID:9676572, http://www.chemspider.com/Chemical-Structure.9676572.html (accessed 02:23, Jul 4, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.59 (Adapted Stein & Brown method) Melting Pt (deg C): 225.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-011 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 0.3223 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27910 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.445E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -12.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3870 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3314 (weeks-months) Biowin4 (Primary Survey Model) : 3.2893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0552 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6551 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): 7.72E-007 Pa (5.79E-009 mm Hg) Log Koa (Koawin est ): 16.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 1.69E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.5166 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.878 Min Ozone Reaction: OVERALL Ozone Rate Constant = 91.862503 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.964 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.9 Log Koc: 2.100 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 = 2.962 (BCF = 915.8) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.591E+010 hours (2.329E+009 days) Half-Life from Model Lake : 6.099E+011 hours (2.541E+010 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 3.03e-005 0.224 1000 Water 9.19 900 1000 Soil 78.4 1.8e+003 1000 Sediment 12.4 8.1e+003 0 Persistence Time: 2.09e+003 hr
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