- Double-bond stereo
N-[(2Z)-3-(Hexyldisulfanyl)-5-hydroxy-2-penten-2-yl]-N-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]formamide
CCCCCCSS/C(=C(/C)\N(Cc1cnc([nH]c1=O)C)C=O)/CCO
InChI=1S/C18H29N3O3S2/c1-4-5-6-7-10-25-26-17(8-9-22)14(2)21(13-23)12-16-11-19-15(3)20-18(16)24/h11,13,22H,4-10,12H2,1-3H3,(H,19,20,24)/b17-14-
AKEQOFQWMMESDW-VKAVYKQESA-N
CSID:2300313, http://www.chemspider.com/Chemical-Structure.2300313.html (accessed 14:13, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.06 (Adapted Stein & Brown method) Melting Pt (deg C): 294.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-019 (Modified Grain method) Subcooled liquid VP: 5.56E-016 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): 0.7311 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.955E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -14.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2448 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6661 (weeks-months) Biowin4 (Primary Survey Model) : 4.0806 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3406 Biowin6 (MITI Non-Linear Model): 0.0623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5890 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): 7.41E-014 Pa (5.56E-016 mm Hg) Log Koa (Koawin est ): 18.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+007 Octanol/air (Koa) model: 1.12E+006 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 = 358.5642 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.478 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 2407 Log Koc: 3.381 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 = 1.568 (BCF = 37) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 9.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+013 hours (5.249E+011 days) Half-Life from Model Lake : 1.374E+014 hours (5.726E+012 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.0236 0.586 1000 Water 16.1 900 1000 Soil 77.2 1.8e+003 1000 Sediment 6.66 8.1e+003 0 Persistence Time: 1.15e+003 hr
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