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6-[7-Amino-4-(4-amino-4-carboxybutyl)-3-(3-amino-3-carboxypropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-1-yl]norleucine
C1CC(c2c1c(c(c(=O)n2CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)N
InChI=1S/C23H37N5O7/c24-15-9-7-13-12(4-3-6-17(26)22(32)33)14(8-10-18(27)23(34)35)20(29)28(19(13)15)11-2-1-5-16(25)21(30)31/h15-18H,1-11,24-27H2,(H,30,31)(H,32,33)(H,34,35)
XCVXVCOTBDDAOR-UHFFFAOYSA-N
CSID:171024, http://www.chemspider.com/Chemical-Structure.171024.html (accessed 04:06, Apr 27, 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) = -4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 798.46 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-020 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 977.2 log Kow used: -4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4102e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.08 (KowWin est) Log Kaw used: -31.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5552 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2414 (weeks ) Biowin4 (Primary Survey Model) : 4.6680 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3857 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0735 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): 4.8E-014 Pa (3.6E-016 mm Hg) Log Koa (Koawin est ): 27.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+007 Octanol/air (Koa) model: 1.21E+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 = 255.3196 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min 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 : 1.155E+006 Log Koc: 6.063 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: -4.08 (estimated) Volatilization from Water: Henry LC: 4.12E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.164E+030 hours (1.318E+029 days) Half-Life from Model Lake : 3.451E+031 hours (1.438E+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 7.62e-017 0.0187 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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