Try beta.chemspider
- Charge
1-Deoxy-1-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10(4H)-yl)pentitol
Cc1cc2c(cc1C)n(c-3nc(nc(=O)c3n2)[O-])CC(C(C(CO)O)O)O
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1
AUNGANRZJHBGPY-UHFFFAOYSA-M
CSID:108964, http://www.chemspider.com/Chemical-Structure.108964.html (accessed 00:58, Apr 25, 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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.55 (Adapted Stein & Brown method) Melting Pt (deg C): 280.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-019 (Modified Grain method) Subcooled liquid VP: 2.41E-016 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): 3.825e+004 log Kow used: -1.11 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.661E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (KowWin est) Log Kaw used: -17.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3126 Biowin2 (Non-Linear Model) : 0.9641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8576 (weeks ) Biowin4 (Primary Survey Model) : 3.6855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2832 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0128 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): 3.21E-014 Pa (2.41E-016 mm Hg) Log Koa (Koawin est ): 16.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+007 Octanol/air (Koa) model: 5.2E+003 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 = 246.4947 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 2109 Log Koc: 3.324 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: -1.11 (estimated) Volatilization from Water: Henry LC: 8.97E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.266E+016 hours (5.276E+014 days) Half-Life from Model Lake : 1.381E+017 hours (5.756E+015 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 0.014 1.04 1000 Water 39.8 360 1000 Soil 60.1 720 1000 Sediment 0.0728 3.24e+003 0 Persistence Time: 544 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight