5-sec-Butyl-5-ethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CCC(C)C1(C(=O)NC(=S)NC1=O)CC
InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
IDELNEDBPWKHGK-UHFFFAOYSA-N
CSID:2297366, http://www.chemspider.com/Chemical-Structure.2297366.html (accessed 23:50, Apr 18, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.02 (Adapted Stein & Brown method) Melting Pt (deg C): 208.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method) MP (exp database): 169 deg C Subcooled liquid VP: 4.37E-008 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): 286.4 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -6.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8752 Biowin2 (Non-Linear Model) : 0.9685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3741 (weeks-months) Biowin4 (Primary Survey Model) : 3.7758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4032 Biowin6 (MITI Non-Linear Model): 0.2540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9865 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): 5.83E-006 Pa (4.37E-008 mm Hg) Log Koa (Koawin est ): 9.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.515 Octanol/air (Koa) model: 0.000301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.0235 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5994 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.17 Log Koc: 1.615 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 = 1.135 (BCF = 13.66) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+005 hours (7712 days) Half-Life from Model Lake : 2.019E+006 hours (8.413E+004 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.172 10 1000 Water 20 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.25e+003 hr
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