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6-Amino-5,5-diethyl-2-thioxo-2,5-dihydro-4(3H)-pyrimidinone
CCC1(C(=NC(=S)NC1=O)N)CC
InChI=1S/C8H13N3OS/c1-3-8(4-2)5(9)10-7(13)11-6(8)12/h3-4H2,1-2H3,(H3,9,10,11,12,13)
VTXPKDKVHGDSPY-UHFFFAOYSA-N
CSID:2274166, http://www.chemspider.com/Chemical-Structure.2274166.html (accessed 21:47, May 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.95 (Adapted Stein & Brown method) Melting Pt (deg C): 176.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-008 (Modified Grain method) Subcooled liquid VP: 2.42E-006 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): 745 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.302E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -8.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6789 Biowin2 (Non-Linear Model) : 0.7590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4925 (weeks-months) Biowin4 (Primary Survey Model) : 3.6122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4132 Biowin6 (MITI Non-Linear Model): 0.2603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1732 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): 0.000323 Pa (2.42E-006 mm Hg) Log Koa (Koawin est ): 10.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0093 Octanol/air (Koa) model: 0.0156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.427 Octanol/air (Koa) model: 0.556 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1198 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.87 Log Koc: 1.812 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 = 0.898 (BCF = 7.911) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.789E+007 hours (7.454E+005 days) Half-Life from Model Lake : 1.952E+008 hours (8.131E+006 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00062 7.52 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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