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- 1 of 2 defined stereocentres
(2S)-2-[(4-{[(2-Amino-7-methyl-4-oxo-1,4,7,8-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)amino]pentanedioate
CC1C(=Nc2c([nH]c(nc2=O)N)N1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChI=1S/C20H23N7O6/c1-9-13(24-15-16(23-9)26-20(21)27-18(15)31)8-22-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,9,12,22H,6-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/p-2/t9?,12-/m0/s1
FMNVDMRUKQPXQP-ACGXKRRESA-L
CSID:2339574, http://www.chemspider.com/Chemical-Structure.2339574.html (accessed 15:10, Apr 26, 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) = -1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 897.56 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-022 (Modified Grain method) Subcooled liquid VP: 6.59E-019 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): 1133 log Kow used: -1.45 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.853E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.4239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7528 (weeks ) Biowin4 (Primary Survey Model) : 4.0992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1409 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0315 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): 8.79E-017 Pa (6.59E-019 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.3978 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 2.181E+004 Log Koc: 4.339 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: -1.45 (estimated) Volatilization from Water: Henry LC: 6.85E-026 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.827E+022 hours (7.614E+020 days) Half-Life from Model Lake : 1.993E+023 hours (8.306E+021 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 6.9e-006 1.05 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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