Try beta.chemspider
2-({1-[3-(Diethylamino)propyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)-N-(3,4-difluorophenyl)acetamide
CCN(CC)CCCn1c2c(c(nc1=O)SCC(=O)Nc3ccc(c(c3)F)F)CCC2
InChI=1S/C22H28F2N4O2S/c1-3-27(4-2)11-6-12-28-19-8-5-7-16(19)21(26-22(28)30)31-14-20(29)25-15-9-10-17(23)18(24)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,25,29)
VANNIHFTROGNNS-UHFFFAOYSA-N
CSID:18440382, http://www.chemspider.com/Chemical-Structure.18440382.html (accessed 23:06, Aug 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.22 (Adapted Stein & Brown method) Melting Pt (deg C): 255.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-013 (Modified Grain method) Subcooled liquid VP: 1.25E-010 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): 0.6664 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -15.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0820 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0806 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1705 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4562 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): 1.67E-008 Pa (1.25E-010 mm Hg) Log Koa (Koawin est ): 19.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 180 Octanol/air (Koa) model: 1.8E+007 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 = 182.3027 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1.354E+006 Log Koc: 6.131 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 = 2.317 (BCF = 207.4) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.77E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.486E+014 hours (1.869E+013 days) Half-Life from Model Lake : 4.894E+015 hours (2.039E+014 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 5.79e-008 1.02 1000 Water 4.14 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.43 3.89e+004 0 Persistence Time: 8.05e+003 hr
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