Try beta.chemspider
- Double-bond stereo
(5E)-6,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one 8-oxide
O=S(C(\C(=N\OC(=O)NC)C)C)C
InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+
RCTCYOQIGNPQJH-WEVVVXLNSA-N
CSID:7851180, http://www.chemspider.com/Chemical-Structure.7851180.html (accessed 17:27, May 23, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.41 (Adapted Stein & Brown method) Melting Pt (deg C): 62.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000555 (Modified Grain method) Subcooled liquid VP: 0.00125 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): 1.233e+004 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9716e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -11.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6494 Biowin2 (Non-Linear Model) : 0.5199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7434 (weeks-months) Biowin4 (Primary Survey Model) : 3.5502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0495 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3519 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): 0.167 Pa (0.00125 mm Hg) Log Koa (Koawin est ): 10.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-005 Octanol/air (Koa) model: 0.00313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00065 Mackay model : 0.00144 Octanol/air (Koa) model: 0.2 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7277 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.750E-003 L/mol-sec Kb Half-Life at pH 8: 12.549 years Kb Half-Life at pH 7: 125.485 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.93 (estimated) Volatilization from Water: Henry LC: 2.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.737E+009 hours (1.557E+008 days) Half-Life from Model Lake : 4.077E+010 hours (1.699E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.16e-006 3.06 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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