Try beta.chemspider
- 1 of 1 defined stereocentres
N-(2-Chloro-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(c(c3)Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C20H21ClN8O5/c1-29(8-9-7-24-17-15(25-9)16(22)27-20(23)28-17)10-2-3-11(12(21)6-10)18(32)26-13(19(33)34)4-5-14(30)31/h2-3,6-7,13H,4-5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1
HEIKUPBGYGRQAK-ZDUSSCGKSA-N
CSID:401653, http://www.chemspider.com/Chemical-Structure.401653.html (accessed 22:34, May 9, 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) = -0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 802.15 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-020 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 143.4 log Kow used: -0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.13 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 : 1.14E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.499E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.63 (KowWin est) Log Kaw used: -29.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0151 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0625 (months ) Biowin4 (Primary Survey Model) : 3.4489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6217 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9735 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): 3.8E-014 Pa (2.85E-016 mm Hg) Log Koa (Koawin est ): 28.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+007 Octanol/air (Koa) model: 1.24E+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 = 277.4571 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.756 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 : 1330 Log Koc: 3.124 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: -0.63 (estimated) Volatilization from Water: Henry LC: 1.14E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+028 hours (4.732E+026 days) Half-Life from Model Lake : 1.239E+029 hours (5.162E+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 1.31e-014 0.925 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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