Try beta.chemspider
N-[3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
c1cc(cc(c1)Nc2c3ccsc3ncn2)c4nnc5n4CCCCC5
InChI=1S/C19H18N6S/c1-2-7-16-23-24-18(25(16)9-3-1)13-5-4-6-14(11-13)22-17-15-8-10-26-19(15)21-12-20-17/h4-6,8,10-12H,1-3,7,9H2,(H,20,21,22)
FECGYNBZOJJICR-UHFFFAOYSA-N
CSID:1876758, http://www.chemspider.com/Chemical-Structure.1876758.html (accessed 00:44, Jun 17, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.12 (Adapted Stein & Brown method) Melting Pt (deg C): 233.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-009 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): 0.4957 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3959 Biowin2 (Non-Linear Model) : 0.0302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1884 (months ) Biowin4 (Primary Survey Model) : 3.1479 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4431 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7116 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 16.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 1.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 406.5368 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.943 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.383E+005 Log Koc: 5.731 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 = 2.926 (BCF = 843) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.967E+010 hours (2.903E+009 days) Half-Life from Model Lake : 7.6E+011 hours (3.167E+010 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 4.77e-005 0.631 1000 Water 7.15 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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