Try beta.chemspider
6-[7-Amino-2-(4-amino-4-carboxybutyl)-3-(3-amino-3-carboxypropyl)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-1-yl]norleucine
C1CC(c2c1c(=O)c(c(n2CCCCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N)N
InChI=1S/C23H37N5O7/c24-14-9-8-13-19(14)28(11-2-1-4-15(25)21(30)31)18(6-3-5-16(26)22(32)33)12(20(13)29)7-10-17(27)23(34)35/h14-17H,1-11,24-27H2,(H,30,31)(H,32,33)(H,34,35)
DYRNNGQPCZUVRQ-UHFFFAOYSA-N
CSID:171025, http://www.chemspider.com/Chemical-Structure.171025.html (accessed 06:05, Apr 24, 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) = -4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 773.22 (Adapted Stein & Brown method) Melting Pt (deg C): 346.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-019 (Modified Grain method) Subcooled liquid VP: 1.76E-015 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): 1.859e+004 log Kow used: -4.05 (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 Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.319E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.05 (KowWin est) Log Kaw used: -32.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1466 Biowin2 (Non-Linear Model) : 0.4169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0183 (weeks ) Biowin4 (Primary Survey Model) : 4.1523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2920 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1746 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): 2.35E-013 Pa (1.76E-015 mm Hg) Log Koa (Koawin est ): 28.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+007 Octanol/air (Koa) model: 3.27E+015 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 = 284.9934 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.022 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 3.176E+005 Log Koc: 5.502 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: -4.05 (estimated) Volatilization from Water: Henry LC: 1.64E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.947E+030 hours (3.311E+029 days) Half-Life from Model Lake : 8.67E+031 hours (3.612E+030 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 6.07e-018 0.607 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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