N-(1,3-Benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)-1-piperazinecarbothioamide
c1ccc2c(c1)c3c(o2)c(ncn3)N4CCN(CC4)C(=S)NCc5ccc6c(c5)OCO6
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
FOFDIMHVKGYHRU-UHFFFAOYSA-N
CSID:9457280, http://www.chemspider.com/Chemical-Structure.9457280.html (accessed 15:53, Mar 28, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.94 (Adapted Stein & Brown method) Melting Pt (deg C): 262.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 5.16E-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): 27.03 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.854E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -14.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0234 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8258 (months ) Biowin4 (Primary Survey Model) : 3.1772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1715 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4149 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): 6.88E-009 Pa (5.16E-011 mm Hg) Log Koa (Koawin est ): 16.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 436 Octanol/air (Koa) model: 7.4E+003 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 = 458.3923 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.800 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 622.1 Log Koc: 2.794 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 = 0.792 (BCF = 6.198) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 7.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752E+013 hours (7.299E+011 days) Half-Life from Model Lake : 1.911E+014 hours (7.963E+012 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 1.63e-005 0.468 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight