Ethyl 4-{[2-(diethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CCN(CC)CCNc1c2c(c(sc2ncn1)C(=O)OCC)C
InChI=1S/C16H24N4O2S/c1-5-20(6-2)9-8-17-14-12-11(4)13(16(21)22-7-3)23-15(12)19-10-18-14/h10H,5-9H2,1-4H3,(H,17,18,19)
IWBDUSNGAQKJKC-UHFFFAOYSA-N
CSID:1675404, http://www.chemspider.com/Chemical-Structure.1675404.html (accessed 07:57, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.16 (Adapted Stein & Brown method) Melting Pt (deg C): 188.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.93E-009 (Modified Grain method) Subcooled liquid VP: 5.16E-007 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): 161.9 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.715E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3772 Biowin2 (Non-Linear Model) : 0.2240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1313 (months ) Biowin4 (Primary Survey Model) : 3.1264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1104 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9207 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): 6.88E-005 Pa (5.16E-007 mm Hg) Log Koa (Koawin est ): 16.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0436 Octanol/air (Koa) model: 6.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.612 Mackay model : 0.777 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.7190 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5805 Log Koc: 3.764 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.709 (BCF = 51.21) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.136E+011 hours (3.39E+010 days) Half-Life from Model Lake : 8.876E+012 hours (3.698E+011 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 2.09e-008 1.33 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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