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- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-3-(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(2S)-1-{(R)-[(methylsulfanyl)methyl]sulfinyl}-2-propanyl]acrylamide
O=C1N/C(=C(/C=C/C(=O)N[C@@H](C)CS(=O)CSC)C(=O)N1)C
InChI=1S/C13H19N3O4S2/c1-8(6-22(20)7-21-3)14-11(17)5-4-10-9(2)15-13(19)16-12(10)18/h4-5,8H,6-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)/b5-4+/t8-,22+/m0/s1
SOVWAAKGEFZZPG-VQKLGCARSA-N
CSID:7851236, http://www.chemspider.com/Chemical-Structure.7851236.html (accessed 04:42, Apr 26, 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) = -0.66 Log Kow (Exper. database match) = -0.70 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.73 (Adapted Stein & Brown method) Melting Pt (deg C): 291.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-015 (Modified Grain method) Subcooled liquid VP: 1.07E-012 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): 1281 log Kow used: -0.70 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0985e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.116E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (exp database) Log Kaw used: -22.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7932 Biowin2 (Non-Linear Model) : 0.6889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3816 (weeks-months) Biowin4 (Primary Survey Model) : 3.5548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1271 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2314 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): 1.43E-010 Pa (1.07E-012 mm Hg) Log Koa (Koawin est ): 22.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+004 Octanol/air (Koa) model: 2.62E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.2429 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 223.7 Log Koc: 2.350 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: -0.70 (expkow database) Volatilization from Water: Henry LC: 4.56E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+021 hours (9.943E+019 days) Half-Life from Model Lake : 2.603E+022 hours (1.085E+021 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 1.14e-011 1.2 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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