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2-Methoxy-6-propyl-N-{2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl}thieno[2,3-d]pyrimidin-4-amine
n1c(c2c(nc1OC)sc(c2)CCC)NCCc4ccc(OCc3nnnn3)cc4
InChI=1S/C20H23N7O2S/c1-3-4-15-11-16-18(22-20(28-2)23-19(16)30-15)21-10-9-13-5-7-14(8-6-13)29-12-17-24-26-27-25-17/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22,23)(H,24,25,26,27)
ACCUSJFCOLLWHH-UHFFFAOYSA-N
CSID:9843791, http://www.chemspider.com/Chemical-Structure.9843791.html (accessed 16:06, Jun 3, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.51 (Adapted Stein & Brown method) Melting Pt (deg C): 268.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-014 (Modified Grain method) Subcooled liquid VP: 2.14E-011 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): 0.3081 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.141E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -15.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6844 Biowin2 (Non-Linear Model) : 0.6705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8580 (months ) Biowin4 (Primary Survey Model) : 3.1426 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3473 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0791 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): 2.85E-009 Pa (2.14E-011 mm Hg) Log Koa (Koawin est ): 20.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+003 Octanol/air (Koa) model: 2.54E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.2720 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.226E+006 Log Koc: 6.089 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 = 2.761 (BCF = 576.7) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 7.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+014 hours (6.875E+012 days) Half-Life from Model Lake : 1.8E+015 hours (7.5E+013 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 2.51e-006 1.04 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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