1-(6-Amino-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxypentitol
Cc1cc2c(c(c1C)N)nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O
InChI=1S/C17H21N5O6/c1-6-3-8-12(11(18)7(6)2)19-13-15(20-17(28)21-16(13)27)22(8)4-9(24)14(26)10(25)5-23/h3,9-10,14,23-26H,4-5,18H2,1-2H3,(H,21,27,28)
HCMAJBMHZRIJAY-UHFFFAOYSA-N
CSID:168791, http://www.chemspider.com/Chemical-Structure.168791.html (accessed 08:15, Apr 20, 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) = -1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.35 (Adapted Stein & Brown method) Melting Pt (deg C): 330.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-023 (Modified Grain method) Subcooled liquid VP: 4.56E-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): 8171 log Kow used: -1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0343e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.97 (KowWin est) Log Kaw used: -20.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0717 Biowin2 (Non-Linear Model) : 0.7630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6895 (weeks-months) Biowin4 (Primary Survey Model) : 3.5554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0726 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1952 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): 6.08E-018 Pa (4.56E-020 mm Hg) Log Koa (Koawin est ): 18.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E+011 Octanol/air (Koa) model: 5.07E+005 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 = 247.3547 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 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 : 549.8 Log Koc: 2.740 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: -1.97 (estimated) Volatilization from Water: Henry LC: 1.27E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.12E+018 hours (3.8E+017 days) Half-Life from Model Lake : 9.95E+019 hours (4.146E+018 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 0.0429 1.04 1000 Water 50.1 900 1000 Soil 49.7 1.8e+003 1000 Sediment 0.0962 8.1e+003 0 Persistence Time: 730 hr
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