1-[(2-Hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-2,4(1H,3H)-pyrimidinedione
Cc1c(=O)[nH]c(=O)n(c1Sc2ccccc2)COCCO
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
HDMHBHNRWDNNCD-UHFFFAOYSA-N
CSID:58518, http://www.chemspider.com/Chemical-Structure.58518.html (accessed 02:47, Dec 8, 2023)
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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.46 (Adapted Stein & Brown method) Melting Pt (deg C): 251.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method) Subcooled liquid VP: 4.87E-013 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): 819.8 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.215E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -12.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5402 Biowin2 (Non-Linear Model) : 0.1321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6911 (weeks-months) Biowin4 (Primary Survey Model) : 3.5275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1471 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4510 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): 6.49E-011 Pa (4.87E-013 mm Hg) Log Koa (Koawin est ): 13.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62E+004 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.3347 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.774 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 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 = -0.334 (BCF = 0.4631) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 1.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.098E+010 hours (3.791E+009 days) Half-Life from Model Lake : 9.925E+011 hours (4.136E+010 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.116 2.79 1000 Water 40.7 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0943 8.1e+003 0 Persistence Time: 801 hr
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