1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)hexitol
Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)CC(C(C(C(CO)O)O)O)O
InChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)
RPADDAUXKBBASM-UHFFFAOYSA-N
CSID:20207, http://www.chemspider.com/Chemical-Structure.20207.html (accessed 08:49, Nov 29, 2023)
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) = -1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.09 (Adapted Stein & Brown method) Melting Pt (deg C): 331.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-023 (Modified Grain method) Subcooled liquid VP: 3.96E-020 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): 2648 log Kow used: -1.51 (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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.706E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.51 (KowWin est) Log Kaw used: -18.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4571 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9512 (weeks ) Biowin4 (Primary Survey Model) : 3.7716 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3043 Biowin6 (MITI Non-Linear Model): 0.0536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0459 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): 5.28E-018 Pa (3.96E-020 mm Hg) Log Koa (Koawin est ): 16.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+011 Octanol/air (Koa) model: 1.07E+004 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 = 257.7673 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.876 Min 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 : 993.4 Log Koc: 2.997 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 = 0.500 (BCF = 3.162) log Kow used: -1.51 (estimated) Volatilization from Water: Henry LC: 1.74E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.783E+016 hours (2.826E+015 days) Half-Life from Model Lake : 7.4E+017 hours (3.083E+016 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 0.124 0.996 1000 Water 46.6 360 1000 Soil 53.1 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 363 hr
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