5-Ethyl-4a-hydroxy-3,7,8,10-tetramethyl-4,4a,5,10-tetrahydrobenzo[g]pteridin-2(3H)-one
CCN1c2cc(c(cc2N(C3=NC(=O)N(CC31O)C)C)C)C
InChI=1S/C16H22N4O2/c1-6-20-13-8-11(3)10(2)7-12(13)19(5)14-16(20,22)9-18(4)15(21)17-14/h7-8,22H,6,9H2,1-5H3
WKWUIROEBKIJQR-UHFFFAOYSA-N
CSID:115887, http://www.chemspider.com/Chemical-Structure.115887.html (accessed 22:32, Apr 19, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.49 (Adapted Stein & Brown method) Melting Pt (deg C): 183.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-008 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): 408.2 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6010.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.129E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -12.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3237 Biowin2 (Non-Linear Model) : 0.0167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9143 (months ) Biowin4 (Primary Survey Model) : 2.8330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0349 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8401 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 14.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 64.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.6396 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1132 Log Koc: 3.054 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 = 0.620 (BCF = 4.172) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 4.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.13E+011 hours (8.875E+009 days) Half-Life from Model Lake : 2.324E+012 hours (9.681E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.07e-006 1.13 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight