Try beta.chemspider
(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
CC1CCc2c(sc3c2c(=O)[nH]c(n3)COC(=O)c4c(cccc4F)F)C1
InChI=1S/C19H16F2N2O3S/c1-9-5-6-10-13(7-9)27-18-15(10)17(24)22-14(23-18)8-26-19(25)16-11(20)3-2-4-12(16)21/h2-4,9H,5-8H2,1H3,(H,22,23,24)
ARGSTVLZIYIHAL-UHFFFAOYSA-N
CSID:2882700, http://www.chemspider.com/Chemical-Structure.2882700.html (accessed 16:10, Jul 7, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.91 (Adapted Stein & Brown method) Melting Pt (deg C): 258.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-013 (Modified Grain method) Subcooled liquid VP: 8.36E-011 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): 0.4151 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.921E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -8.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6740 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6085 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2019 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2204 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): 1.11E-008 Pa (8.36E-011 mm Hg) Log Koa (Koawin est ): 13.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 269 Octanol/air (Koa) model: 7.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.9751 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.988 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 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 : 1.202E+005 Log Koc: 5.080 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.249E-002 L/mol-sec Kb Half-Life at pH 8: 1.759 years Kb Half-Life at pH 7: 17.587 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.841 (BCF = 693.3) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.856E+007 hours (1.607E+006 days) Half-Life from Model Lake : 4.207E+008 hours (1.753E+007 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.0111 1.28 1000 Water 5.34 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 5.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight