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4-Chloro-3-methylphenyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonate
O=C1N(C(=O)\C(=C/N1C)S(=O)(=O)Oc2cc(c(Cl)cc2)C)C
InChI=1S/C13H13ClN2O5S/c1-8-6-9(4-5-10(8)14)21-22(19,20)11-7-15(2)13(18)16(3)12(11)17/h4-7H,1-3H3
VVVOHALAANDWNM-UHFFFAOYSA-N
CSID:5533439, http://www.chemspider.com/Chemical-Structure.5533439.html (accessed 01:32, May 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.80 (Adapted Stein & Brown method) Melting Pt (deg C): 227.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 4.02E-009 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): 0.5297 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -12.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4557 Biowin2 (Non-Linear Model) : 0.0347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1558 (months ) Biowin4 (Primary Survey Model) : 3.1164 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2343 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4569 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (Koawin est ): 15.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: 962 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8910 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.387 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 854.1 Log Koc: 2.932 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 = 2.049 (BCF = 111.9) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+010 hours (1.952E+009 days) Half-Life from Model Lake : 5.112E+011 hours (2.13E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 3.7e-005 6.5 1000 Water 9.08 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.933 1.3e+004 0 Persistence Time: 2.84e+003 hr
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