Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
Cc1c(sc2c1c(ncn2)NCC3COc4ccccc4O3)C
InChI=1S/C17H17N3O2S/c1-10-11(2)23-17-15(10)16(19-9-20-17)18-7-12-8-21-13-5-3-4-6-14(13)22-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,19,20)
WXGIXNLIJQWFLG-UHFFFAOYSA-N
CSID:4419622, http://www.chemspider.com/Chemical-Structure.4419622.html (accessed 17:54, Apr 26, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.35 (Adapted Stein & Brown method) Melting Pt (deg C): 198.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-009 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 1.807 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.364E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -12.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7311 Biowin2 (Non-Linear Model) : 0.8912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0748 (months ) Biowin4 (Primary Survey Model) : 3.2842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1765 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3610 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): 2.04E-005 Pa (1.53E-007 mm Hg) Log Koa (Koawin est ): 16.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.147 Octanol/air (Koa) model: 5.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.4687 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.637E+004 Log Koc: 4.214 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 = 2.610 (BCF = 406.9) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 2.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.837E+010 hours (2.016E+009 days) Half-Life from Model Lake : 5.277E+011 hours (2.199E+010 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 8.59e-007 1.01 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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