- 1 of 1 defined stereocentres
2-Amino-6-[(2S)-2-hydroxypropanoyl]-7,8-dihydro-4(3H)-pteridinone
C[C@@H](C(=O)C1=Nc2c(=O)[nH]c(nc2NC1)N)O
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
VPVOXUSPXFPWBN-VKHMYHEASA-N
CSID:58746, http://www.chemspider.com/Chemical-Structure.58746.html (accessed 20:54, Dec 3, 2023)
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) = -2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.98 (Adapted Stein & Brown method) Melting Pt (deg C): 225.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 2.59E-011 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: -2.39 (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 : 3.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.712E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.39 (KowWin est) Log Kaw used: -14.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9540 Biowin2 (Non-Linear Model) : 0.8045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8369 (weeks ) Biowin4 (Primary Survey Model) : 3.6560 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2880 Biowin6 (MITI Non-Linear Model): 0.0683 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3888 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): 3.45E-009 Pa (2.59E-011 mm Hg) Log Koa (Koawin est ): 12.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 869 Octanol/air (Koa) model: 0.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.9551 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 30.32 Log Koc: 1.482 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: -2.39 (estimated) Volatilization from Water: Henry LC: 3.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.947E+013 hours (1.228E+012 days) Half-Life from Model Lake : 3.215E+014 hours (1.34E+013 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 3.67e-005 1.31 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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