Try beta.chemspider
2-(Benzylsulfanyl)-5-(diphenylmethyl)-6-hydroxy-4(3H)-pyrimidinone
c1ccc(cc1)CSc2[nH]c(=O)c(c(n2)O)C(c3ccccc3)c4ccccc4
InChI=1S/C24H20N2O2S/c27-22-21(20(18-12-6-2-7-13-18)19-14-8-3-9-15-19)23(28)26-24(25-22)29-16-17-10-4-1-5-11-17/h1-15,20H,16H2,(H2,25,26,27,28)
HHCBYHPBZGSTDQ-UHFFFAOYSA-N
CSID:2113867, http://www.chemspider.com/Chemical-Structure.2113867.html (accessed 03:55, Jul 6, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.52 (Adapted Stein & Brown method) Melting Pt (deg C): 307.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-020 (Modified Grain method) Subcooled liquid VP: 7.79E-017 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): 0.365 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.767E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -14.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3647 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4111 (weeks-months) Biowin4 (Primary Survey Model) : 3.5509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1338 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4646 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): 1.04E-014 Pa (7.79E-017 mm Hg) Log Koa (Koawin est ): 19.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E+008 Octanol/air (Koa) model: 7.73E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7621 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.387 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 5.369E+005 Log Koc: 5.730 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 = 2.835 (BCF = 683.9) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.88E+013 hours (1.617E+012 days) Half-Life from Model Lake : 4.232E+014 hours (1.764E+013 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.115 3.99 1000 Water 13.6 900 1000 Soil 73.7 1.8e+003 1000 Sediment 12.5 8.1e+003 0 Persistence Time: 1.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight