- Double-bond stereo
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one 8,8-dioxide
CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C
InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
YRRKLBAKDXSTNC-WEVVVXLNSA-N
CSID:7844561, http://www.chemspider.com/Chemical-Structure.7844561.html (accessed 05:17, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.67 Log Kow (Exper. database match) = -0.57 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.50 (Adapted Stein & Brown method) Melting Pt (deg C): 94.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-005 (Modified Grain method) MP (exp database): 140-142 deg C VP (exp database): 9.00E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.00123 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5030 log Kow used: -0.57 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+004 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9594e+005 mg/L Wat Sol (Exper. database match) = 10000.00 Exper. Ref: WAUCHOPE,RD ET AL (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-011 atm-m3/mole Group Method: Incomplete Exper Database: 3.37E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.250E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.57 (exp database) Log Kaw used: -6.861 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4578 Biowin2 (Non-Linear Model) : 0.1335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4959 (weeks-months) Biowin4 (Primary Survey Model) : 3.3736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0695 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0177 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): 0.164 Pa (0.00123 mm Hg) Log Koa (Koawin est ): 6.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-005 Octanol/air (Koa) model: 4.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00066 Mackay model : 0.00146 Octanol/air (Koa) model: 3.84E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5016 E-12 cm3/molecule-sec Half-Life = 1.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00106 (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: -0.57 (expkow database) Volatilization from Water: Henry LC: 3.37E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.59E+005 hours (1.079E+004 days) Half-Life from Model Lake : 2.826E+006 hours (1.177E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0466 34.2 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 960 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight