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2-[(2,2-Dimethyl-5-propyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)(methyl)amino]ethanol
CCCc1c2c(c3c4c(c(ncn4)N(C)CCO)oc3n1)CC(OC2)(C)C
InChI=1S/C20H26N4O3/c1-5-6-14-13-10-26-20(2,3)9-12(13)15-16-17(27-19(15)23-14)18(22-11-21-16)24(4)7-8-25/h11,25H,5-10H2,1-4H3
NALURFIXYRSZMA-UHFFFAOYSA-N
CSID:1488104, http://www.chemspider.com/Chemical-Structure.1488104.html (accessed 03:50, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.46 (Adapted Stein & Brown method) Melting Pt (deg C): 221.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-013 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 0.3961 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2063.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.984E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -16.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1027 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9152 (months ) Biowin4 (Primary Survey Model) : 2.8545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2535 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2841 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): 6.77E-009 Pa (5.08E-011 mm Hg) Log Koa (Koawin est ): 20.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 443 Octanol/air (Koa) model: 2.93E+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 = 228.4930 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 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 : 3243 Log Koc: 3.511 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 = 1.319 (BCF = 20.84) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 6.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.866E+015 hours (7.774E+013 days) Half-Life from Model Lake : 2.035E+016 hours (8.48E+014 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 7.44e-008 1.12 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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