Try beta.chemspider
- 2 of 2 defined stereocentres
6-[(1S,2R)-1,2-Dihydroxypropyl]-2,4(1H,3H)-pteridinedione
C[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2)O)O
InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,6,14-15H,1H3,(H2,10,12,13,16,17)/t3-,6-/m1/s1
MUICRGVRTFYNPC-AWFVSMACSA-N
CSID:129503, http://www.chemspider.com/Chemical-Structure.129503.html (accessed 16:39, May 12, 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) = -1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.58 (Adapted Stein & Brown method) Melting Pt (deg C): 229.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-014 (Modified Grain method) Subcooled liquid VP: 4.39E-012 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): 2.845e+004 log Kow used: -1.55 (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 Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.096E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.55 (KowWin est) Log Kaw used: -17.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9516 Biowin2 (Non-Linear Model) : 0.8655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9927 (weeks ) Biowin4 (Primary Survey Model) : 3.7630 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2740 Biowin6 (MITI Non-Linear Model): 0.1150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7938 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): 5.85E-010 Pa (4.39E-012 mm Hg) Log Koa (Koawin est ): 15.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E+003 Octanol/air (Koa) model: 2.24E+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 = 18.5275 E-12 cm3/molecule-sec Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.928 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 : 10 Log Koc: 1.000 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: -1.55 (estimated) Volatilization from Water: Henry LC: 7.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.198E+016 hours (4.993E+014 days) Half-Life from Model Lake : 1.307E+017 hours (5.447E+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 5.44e-007 13.9 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight