Try beta.chemspider
1-(2-Acetamido-5,8-diacetyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)-1,2-propanediyl diacetate
CC(C(C1CN(c2c(c(=O)nc([nH]2)NC(=O)C)N1C(=O)C)C(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C19H25N5O8/c1-8(31-12(5)28)16(32-13(6)29)14-7-23(10(3)26)17-15(24(14)11(4)27)18(30)22-19(21-17)20-9(2)25/h8,14,16H,7H2,1-6H3,(H2,20,21,22,25,30)
SWOGWSMEYJGTQV-UHFFFAOYSA-N
CSID:4421938, http://www.chemspider.com/Chemical-Structure.4421938.html (accessed 20:52, Apr 29, 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) = -4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.78 (Adapted Stein & Brown method) Melting Pt (deg C): 320.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-017 (Modified Grain method) Subcooled liquid VP: 2.33E-014 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): 2.717e+005 log Kow used: -4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.19 (KowWin est) Log Kaw used: -23.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5114 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3193 (weeks-months) Biowin4 (Primary Survey Model) : 4.2706 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3698 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4135 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): 3.11E-012 Pa (2.33E-014 mm Hg) Log Koa (Koawin est ): 19.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+005 Octanol/air (Koa) model: 1.44E+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 = 132.6313 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2498 Log Koc: 3.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.440E-002 L/mol-sec Kb Half-Life at pH 8: 84.975 days Kb Half-Life at pH 7: 2.326 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.19 (estimated) Volatilization from Water: Henry LC: 2.7E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.607E+022 hours (1.92E+021 days) Half-Life from Model Lake : 5.026E+023 hours (2.094E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.74e-011 1.91 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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