- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-3-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(2S)-1-hydroxy-3-{(R)-[(pentylsulfanyl)methyl]sulfinyl}-2-propanyl]acrylamide
O=C1C(\C=C\C(=O)N[C@H](CS(=O)CSCCCCC)CO)=C/NC(=O)N1
InChI=1S/C16H25N3O5S2/c1-2-3-4-7-25-11-26(24)10-13(9-20)18-14(21)6-5-12-8-17-16(23)19-15(12)22/h5-6,8,13,20H,2-4,7,9-11H2,1H3,(H,18,21)(H2,17,19,22,23)/b6-5+/t13-,26+/m0/s1
QFVBTSYZDWPEKY-CWDVNNBASA-N
CSID:7851325, http://www.chemspider.com/Chemical-Structure.7851325.html (accessed 12:41, Mar 29, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.99 (Adapted Stein & Brown method) Melting Pt (deg C): 328.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-022 (Modified Grain method) Subcooled liquid VP: 2.4E-018 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): 196.3 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -26.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0328 Biowin2 (Non-Linear Model) : 0.9494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7116 (weeks-months) Biowin4 (Primary Survey Model) : 3.8695 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1137 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2008 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): 3.2E-016 Pa (2.4E-018 mm Hg) Log Koa (Koawin est ): 26.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E+009 Octanol/air (Koa) model: 1.26E+014 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 = 178.2478 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 91.52 Log Koc: 1.962 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: -0.16 (estimated) Volatilization from Water: Henry LC: 3.3E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.564E+025 hours (1.485E+024 days) Half-Life from Model Lake : 3.888E+026 hours (1.62E+025 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 4.68e-010 1.38 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 979 hr
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