N-(3-Methoxypropyl)-11-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
CC1CCCc2c1c3c4nc(nn4cnc3s2)C(=O)NCCCOC
InChI=1S/C17H21N5O2S/c1-10-5-3-6-11-12(10)13-15-20-14(16(23)18-7-4-8-24-2)21-22(15)9-19-17(13)25-11/h9-10H,3-8H2,1-2H3,(H,18,23)
USFVIHVBCCDMOL-UHFFFAOYSA-N
CSID:4072972, http://www.chemspider.com/Chemical-Structure.4072972.html (accessed 15:32, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.34 (Adapted Stein & Brown method) Melting Pt (deg C): 241.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-012 (Modified Grain method) Subcooled liquid VP: 7.43E-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): 0.5664 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5950.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.839E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -15.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5486 Biowin2 (Non-Linear Model) : 0.1572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1923 (months ) Biowin4 (Primary Survey Model) : 3.3878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0978 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6088 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): 9.91E-008 Pa (7.43E-010 mm Hg) Log Koa (Koawin est ): 19.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.3 Octanol/air (Koa) model: 2.92E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2644 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3543 Log Koc: 3.549 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 = 1.889 (BCF = 77.5) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 4.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+014 hours (9.799E+012 days) Half-Life from Model Lake : 2.566E+015 hours (1.069E+014 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 4.43e-008 6.07 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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