Try beta.chemspider
- 3 of 4 defined stereocentres
(6R)-2-Amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-4a,5,6,7-tetrahydro-4(1H)-pteridinone
C[C@H]([C@H]([C@H]1CNC2=NC(=NC(=O)C2(N1)O)N)O)O
InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1
KJKIEFUPAPPGBC-PUSRYMNGSA-N
CSID:4573557, http://www.chemspider.com/Chemical-Structure.4573557.html (accessed 22:59, Jun 15, 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) = -4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.93 (Adapted Stein & Brown method) Melting Pt (deg C): 240.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-016 (Modified Grain method) Subcooled liquid VP: 1.96E-013 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: -4.66 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.097E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.66 (KowWin est) Log Kaw used: -17.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9124 Biowin2 (Non-Linear Model) : 0.7267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7629 (weeks ) Biowin4 (Primary Survey Model) : 3.6253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3012 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4528 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): 2.61E-011 Pa (1.96E-013 mm Hg) Log Koa (Koawin est ): 12.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+005 Octanol/air (Koa) model: 1.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.6561 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 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 : 25.09 Log Koc: 1.399 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: -4.66 (estimated) Volatilization from Water: Henry LC: 9.35E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+016 hours (4.185E+014 days) Half-Life from Model Lake : 1.096E+017 hours (4.565E+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 1.6e-005 1.32 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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