Try beta.chemspider
1-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-2-(thieno[2,3-d]pyrimidin-4-yloxy)ethanone
Cc1cc(c(n1CC(F)(F)F)C)C(=O)COc2c3ccsc3ncn2
InChI=1S/C16H14F3N3O2S/c1-9-5-12(10(2)22(9)7-16(17,18)19)13(23)6-24-14-11-3-4-25-15(11)21-8-20-14/h3-5,8H,6-7H2,1-2H3
VCGBMPTUIWFYCN-UHFFFAOYSA-N
CSID:1941336, http://www.chemspider.com/Chemical-Structure.1941336.html (accessed 10:15, Apr 25, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.98 (Adapted Stein & Brown method) Melting Pt (deg C): 186.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.54E-007 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): 2.978 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -8.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2994 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6397 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9583 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1930 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4511 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): 8.72E-005 Pa (6.54E-007 mm Hg) Log Koa (Koawin est ): 12.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 0.938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 352.9904 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.817 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.048E+004 Log Koc: 4.021 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 = 1.346 (BCF = 22.17) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 3.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.126E+007 hours (1.302E+006 days) Half-Life from Model Lake : 3.41E+008 hours (1.421E+007 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000164 0.727 1000 Water 4.4 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.96 3.89e+004 0 Persistence Time: 7.75e+003 hr
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