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2-{[2-(Dipropylamino)ethyl]sulfanyl}-5-hexyl-6-hydroxy-4(3H)-pyrimidinone
CCCCCCc1c(=O)[nH]c(nc1O)SCCN(CCC)CCC
InChI=1S/C18H33N3O2S/c1-4-7-8-9-10-15-16(22)19-18(20-17(15)23)24-14-13-21(11-5-2)12-6-3/h4-14H2,1-3H3,(H2,19,20,22,23)
WASCSBVXULFHHH-UHFFFAOYSA-N
CSID:2724654, http://www.chemspider.com/Chemical-Structure.2724654.html (accessed 01:04, Jul 7, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.58 (Adapted Stein & Brown method) Melting Pt (deg C): 262.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-016 (Modified Grain method) Subcooled liquid VP: 8.47E-014 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): 1.563 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.315E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8503 Biowin2 (Non-Linear Model) : 0.8006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5628 (weeks-months) Biowin4 (Primary Survey Model) : 3.6507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4021 Biowin6 (MITI Non-Linear Model): 0.1295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9444 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): 1.13E-011 Pa (8.47E-014 mm Hg) Log Koa (Koawin est ): 17.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+005 Octanol/air (Koa) model: 1.84E+005 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 = 146.7891 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 9398 Log Koc: 3.973 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 = 1.514 (BCF = 32.65) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 4.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.286E+012 hours (9.524E+010 days) Half-Life from Model Lake : 2.493E+013 hours (1.039E+012 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0317 1.63 1000 Water 13.4 900 1000 Soil 81.8 1.8e+003 1000 Sediment 4.71 8.1e+003 0 Persistence Time: 1.44e+003 hr
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