Try beta.chemspider
1-Deoxy-1-(7,8-dimethyl-5-oxido-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol
Cc1cc2c(cc1C)[n+](c-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O)[O-]
InChI=1S/C17H20N4O7/c1-7-3-9-10(4-8(7)2)21(28)13-15(18-17(27)19-16(13)26)20(9)5-11(23)14(25)12(24)6-22/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,19,26,27)
UJBJONNONZSKKQ-UHFFFAOYSA-N
CSID:267431, http://www.chemspider.com/Chemical-Structure.267431.html (accessed 14:54, May 11, 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) = -5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 902.72 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-029 (Modified Grain method) Subcooled liquid VP: 1.88E-025 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): 1e+006 log Kow used: -5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5853e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-035 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.13 (KowWin est) Log Kaw used: -26.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3045 Biowin2 (Non-Linear Model) : 0.9547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8200 (weeks ) Biowin4 (Primary Survey Model) : 3.6609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2233 Biowin6 (MITI Non-Linear Model): 0.0413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4505 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): 2.51E-023 Pa (1.88E-025 mm Hg) Log Koa (Koawin est ): 21.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+017 Octanol/air (Koa) model: 1.19E+009 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 = 147.6267 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 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: -5.13 (estimated) Volatilization from Water: Henry LC: 3.75E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.097E+025 hours (1.29E+024 days) Half-Life from Model Lake : 3.378E+026 hours (1.408E+025 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 0.0125 1.74 1000 Water 39.4 360 1000 Soil 60.5 720 1000 Sediment 0.0721 3.24e+003 0 Persistence Time: 560 hr
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