Try beta.chemspider
N-(2,4-Dimethoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
COc1ccc(c(c1)OC)Nc2c3cc(sc3ncn2)c4ccccc4
InChI=1S/C20H17N3O2S/c1-24-14-8-9-16(17(10-14)25-2)23-19-15-11-18(13-6-4-3-5-7-13)26-20(15)22-12-21-19/h3-12H,1-2H3,(H,21,22,23)
MVRJPJLFUVYEMI-UHFFFAOYSA-N
CSID:2095159, http://www.chemspider.com/Chemical-Structure.2095159.html (accessed 16:09, Jul 4, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.38 (Adapted Stein & Brown method) Melting Pt (deg C): 224.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-011 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 0.3229 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.724E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -12.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7327 Biowin2 (Non-Linear Model) : 0.9035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1668 (months ) Biowin4 (Primary Survey Model) : 3.3741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0533 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0190 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): 8.29E-007 Pa (6.22E-009 mm Hg) Log Koa (Koawin est ): 17.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62 Octanol/air (Koa) model: 6.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.6592 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.173 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.456E+004 Log Koc: 4.390 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 = 3.088 (BCF = 1225) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 8.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+011 hours (5.735E+009 days) Half-Life from Model Lake : 1.501E+012 hours (6.256E+010 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 6.88e-006 0.639 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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