Try beta.chemspider
Allyl 4-(2-bromophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccccc2Br)C(=O)OCC=C
InChI=1S/C15H15BrN2O2S/c1-3-8-20-14(19)12-9(2)17-15(21)18-13(12)10-6-4-5-7-11(10)16/h3-7,13H,1,8H2,2H3,(H2,17,18,21)
CVMSUHXPFGHSHY-UHFFFAOYSA-N
CSID:2565299, http://www.chemspider.com/Chemical-Structure.2565299.html (accessed 23:39, Jul 5, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.48 (Adapted Stein & Brown method) Melting Pt (deg C): 205.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-010 (Modified Grain method) Subcooled liquid VP: 6.38E-008 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): 75.41 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.973E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -8.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8467 Biowin2 (Non-Linear Model) : 0.9472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3376 (weeks-months) Biowin4 (Primary Survey Model) : 3.5987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3482 Biowin6 (MITI Non-Linear Model): 0.1229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1827 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): 8.51E-006 Pa (6.38E-008 mm Hg) Log Koa (Koawin est ): 11.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.353 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.5495 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.653 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2018 Log Koc: 3.305 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.841 (BCF = 69.29) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 6.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.631E+007 hours (6.795E+005 days) Half-Life from Model Lake : 1.779E+008 hours (7.413E+006 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00815 0.928 1000 Water 13.3 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.6 8.1e+003 0 Persistence Time: 1.59e+003 hr
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