6-Amino-1-(3-methylphenyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
Cc1cccc(c1)n2c(cc(=O)[nH]c2=S)N
InChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)
PKMPTXDZDXAWHS-UHFFFAOYSA-N
CSID:726895, http://www.chemspider.com/Chemical-Structure.726895.html (accessed 08:56, Apr 19, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.30 (Adapted Stein & Brown method) Melting Pt (deg C): 201.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-007 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): 1466 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1092.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.329E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -8.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2653 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5248 (weeks-months) Biowin4 (Primary Survey Model) : 3.8968 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3852 Biowin6 (MITI Non-Linear Model): 0.1295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9494 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 9.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 0.00125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 0.0909 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.0000 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.84 Log Koc: 1.715 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 = 0.471 (BCF = 2.961) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.624E+006 hours (2.343E+005 days) Half-Life from Model Lake : 6.136E+007 hours (2.556E+006 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0184 3.58 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight