- 1 of 1 defined stereocentres
(4S)-2-Oxo-6-thioxohexahydro-4-pyrimidinecarboxylic acid
C1[C@H](NC(=O)NC1=S)C(=O)O
InChI=1S/C5H6N2O3S/c8-4(9)2-1-3(11)7-5(10)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1
MVRPKKZJGHVFOI-REOHCLBHSA-N
CSID:2300872, http://www.chemspider.com/Chemical-Structure.2300872.html (accessed 10:09, Mar 29, 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) = -1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.70 (Adapted Stein & Brown method) Melting Pt (deg C): 171.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 3.901e+004 log Kow used: -1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.317e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.226E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.33 (KowWin est) Log Kaw used: -11.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7373 Biowin2 (Non-Linear Model) : 0.7647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1789 (weeks ) Biowin4 (Primary Survey Model) : 3.9820 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4073 Biowin6 (MITI Non-Linear Model): 0.2208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9423 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): 0.000544 Pa (4.08E-006 mm Hg) Log Koa (Koawin est ): 10.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00551 Octanol/air (Koa) model: 0.00287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 0.187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2706 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.236 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.33 (estimated) Volatilization from Water: Henry LC: 9.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.893E+009 hours (3.289E+008 days) Half-Life from Model Lake : 8.61E+010 hours (3.588E+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 2.9e-006 22.8 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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