6-(2-Methyl-2-propanyl)-4-oxa-8-thia-2,5-diazanon-5-en-3-one
CC(C)(C)C(=NOC(=O)NC)CSC
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)
FZSVSABTBYGOQH-UHFFFAOYSA-N
CSID:35048, http://www.chemspider.com/Chemical-Structure.35048.html (accessed 10:54, Mar 28, 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) = 2.16 Log Kow (Exper. database match) = 2.75 Exper. Ref: Daylight (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.73 (Adapted Stein & Brown method) Melting Pt (deg C): 41.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00287 (Modified Grain method) MP (exp database): 57 deg C VP (exp database): 1.70E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000352 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): 157.5 log Kow used: 2.75 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5200 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 444.81 mg/L Wat Sol (Exper. database match) = 5200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-009 atm-m3/mole Group Method: Incomplete Exper Database: 9.39E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.235E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (exp database) Log Kaw used: -6.416 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4597 Biowin2 (Non-Linear Model) : 0.1401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5046 (weeks-months) Biowin4 (Primary Survey Model) : 3.3793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1817 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1300 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): 0.0469 Pa (0.000352 mm Hg) Log Koa (Koawin est ): 9.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E-005 Octanol/air (Koa) model: 0.00036 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0023 Mackay model : 0.00509 Octanol/air (Koa) model: 0.028 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9434 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 97.57 Log Koc: 1.989 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 = 1.418 (BCF = 26.15) log Kow used: 2.75 (expkow database) Volatilization from Water: Henry LC: 9.39E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.213E+004 hours (3839 days) Half-Life from Model Lake : 1.005E+006 hours (4.188E+004 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0659 16.1 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.197 8.1e+003 0 Persistence Time: 1.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight