Try beta.chemspider
9-Benzyl-2-methyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1nc2c3c4c(sc3ncn2n1)CN(CC4)Cc5ccccc5
InChI=1S/C18H17N5S/c1-12-20-17-16-14-7-8-22(9-13-5-3-2-4-6-13)10-15(14)24-18(16)19-11-23(17)21-12/h2-6,11H,7-10H2,1H3
QLFCNWGRQRFKAN-UHFFFAOYSA-N
CSID:4079577, http://www.chemspider.com/Chemical-Structure.4079577.html (accessed 13:31, Apr 26, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.11 (Adapted Stein & Brown method) Melting Pt (deg C): 210.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-010 (Modified Grain method) Subcooled liquid VP: 3.44E-008 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): 8.196 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 627.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.971E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -12.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6200 Biowin2 (Non-Linear Model) : 0.2642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0754 (months ) Biowin4 (Primary Survey Model) : 2.9436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4272 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2214 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): 4.59E-006 Pa (3.44E-008 mm Hg) Log Koa (Koawin est ): 16.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.654 Octanol/air (Koa) model: 2.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.8036 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.526E+005 Log Koc: 5.547 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 = 1.882 (BCF = 76.27) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.239E+011 hours (9.328E+009 days) Half-Life from Model Lake : 2.442E+012 hours (1.018E+011 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 8.59e-007 1.82 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.8e+003 hr
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