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4-[(3-Methylphenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
Cc1cccc(c1)Sc2c(cnc(n2)c3ccccc3)C(=O)O
InChI=1S/C18H14N2O2S/c1-12-6-5-9-14(10-12)23-17-15(18(21)22)11-19-16(20-17)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)
XNZKRLFCDSILPP-UHFFFAOYSA-N
CSID:1216457, http://www.chemspider.com/Chemical-Structure.1216457.html (accessed 21:53, May 17, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.05 (Adapted Stein & Brown method) Melting Pt (deg C): 215.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-010 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 2.927 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -10.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9537 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5218 (weeks-months) Biowin4 (Primary Survey Model) : 3.3267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2537 Biowin6 (MITI Non-Linear Model): 0.0558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0062 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): 2.43E-006 Pa (1.82E-008 mm Hg) Log Koa (Koawin est ): 14.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 65.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8880 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6695 Log Koc: 3.826 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 = 0.500 (BCF = 3.162) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.303E+008 hours (3.876E+007 days) Half-Life from Model Lake : 1.015E+010 hours (4.229E+008 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.000569 6.96 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.15 8.1e+003 0 Persistence Time: 1.9e+003 hr
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