Try beta.chemspider
4-(5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-ylamino)benzamide
c1cc(ccc1C(=O)N)Nc2c3c4c(sc3ncn2)CCCC4
InChI=1S/C17H16N4OS/c18-15(22)10-5-7-11(8-6-10)21-16-14-12-3-1-2-4-13(12)23-17(14)20-9-19-16/h5-9H,1-4H2,(H2,18,22)(H,19,20,21)
PRTDXFNDLNLXIU-UHFFFAOYSA-N
CSID:822073, http://www.chemspider.com/Chemical-Structure.822073.html (accessed 14:15, May 18, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.09 (Adapted Stein & Brown method) Melting Pt (deg C): 233.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 3.708 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 315.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -15.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6788 Biowin2 (Non-Linear Model) : 0.5844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1434 (months ) Biowin4 (Primary Survey Model) : 3.3397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3149 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9704 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): 2.76E-007 Pa (2.07E-009 mm Hg) Log Koa (Koawin est ): 19.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 4.57E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.7218 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.602 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 : 4441 Log Koc: 3.647 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 = 2.344 (BCF = 220.9) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.013E+013 hours (3.755E+012 days) Half-Life from Model Lake : 9.832E+014 hours (4.097E+013 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 3.65e-008 0.753 1000 Water 8.55 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.92e+003 hr
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