Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[(2,4-Diaminopyrido[2,3-d]pyrimidin-6-yl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid
C#CCN(Cc1cc2c(nc(nc2nc1)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C23H23N7O5/c1-2-9-30(12-13-10-16-19(24)28-23(25)29-20(16)26-11-13)15-5-3-14(4-6-15)21(33)27-17(22(34)35)7-8-18(31)32/h1,3-6,10-11,17H,7-9,12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,26,28,29)/t17-/m0/s1
IOYMKUPOYSMDNI-KRWDZBQOSA-N
CSID:116506, http://www.chemspider.com/Chemical-Structure.116506.html (accessed 19:34, May 21, 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) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 805.30 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-020 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 52.9 log Kow used: -0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.416E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.04 (KowWin est) Log Kaw used: -29.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2030 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2943 (weeks-months) Biowin4 (Primary Survey Model) : 3.6307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5284 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6565 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): 3.12E-014 Pa (2.34E-016 mm Hg) Log Koa (Koawin est ): 29.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+007 Octanol/air (Koa) model: 6.75E+016 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 = 331.4955 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.231 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 2.644E+004 Log Koc: 4.422 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: -0.04 (estimated) Volatilization from Water: Henry LC: 8.12E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+028 hours (6.565E+026 days) Half-Life from Model Lake : 1.719E+029 hours (7.162E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.37e-014 0.774 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 981 hr
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