Try beta.chemspider
- 1 of 2 defined stereocentres
N-{4-[3-(2,4-Diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
O=C(O)[C@@H](NC(=O)c1ccc(cc1)CCCC3c2c(nc(nc2CC3)N)N)CCC(=O)O
InChI=1S/C22H27N5O5/c23-19-18-13(8-9-15(18)26-22(24)27-19)3-1-2-12-4-6-14(7-5-12)20(30)25-16(21(31)32)10-11-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t13?,16-/m0/s1
DSPMDRAVVJOBBC-VYIIXAMBSA-N
CSID:8224495, http://www.chemspider.com/Chemical-Structure.8224495.html (accessed 07:39, Apr 29, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.79 (Adapted Stein & Brown method) Melting Pt (deg C): 324.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-018 (Modified Grain method) Subcooled liquid VP: 1.51E-014 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): 74.62 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.654 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 : 3.06E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.928E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -22.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5894 Biowin2 (Non-Linear Model) : 0.2033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4041 (weeks-months) Biowin4 (Primary Survey Model) : 3.7650 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3493 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8024 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): 2.01E-012 Pa (1.51E-014 mm Hg) Log Koa (Koawin est ): 24.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+006 Octanol/air (Koa) model: 7.64E+011 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 = 223.6452 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs 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 : 8116 Log Koc: 3.909 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: 1.59 (estimated) Volatilization from Water: Henry LC: 3.06E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.02E+021 hours (1.675E+020 days) Half-Life from Model Lake : 4.386E+022 hours (1.827E+021 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 5.33e-010 1.15 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.23e+003 hr
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