Try beta.chemspider
- 1 of 2 defined stereocentres
N-(4-{[(2,4-Diamino-5,6,7,8-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2CNc3c(c(nc(n3)N)N)N2
InChI=1S/C19H24N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,11-12,22,24H,5-8H2,(H,25,30)(H,28,29)(H,31,32)(H5,20,21,23,26,27)/t11?,12-/m0/s1
IQOVRBYGMACLKN-KIYNQFGBSA-N
CSID:91423, http://www.chemspider.com/Chemical-Structure.91423.html (accessed 18:24, Apr 25, 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) = -2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.37 (Adapted Stein & Brown method) Melting Pt (deg C): 346.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-019 (Modified Grain method) Subcooled liquid VP: 7.23E-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): 1.418e+004 log Kow used: -2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1704.5 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 : 4.54E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.351E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.64 (KowWin est) Log Kaw used: -32.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2773 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2172 (months ) Biowin4 (Primary Survey Model) : 3.6412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7470 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2975 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): 9.64E-014 Pa (7.23E-016 mm Hg) Log Koa (Koawin est ): 30.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+007 Octanol/air (Koa) model: 3.03E+017 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 = 264.8160 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.081 Min 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 : 3371 Log Koc: 3.528 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: -2.64 (estimated) Volatilization from Water: Henry LC: 4.54E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.719E+031 hours (1.133E+030 days) Half-Life from Model Lake : 2.966E+032 hours (1.236E+031 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 2.03e-018 0.969 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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