- Double-bond stereo
(5Z)-2,10-Diamino-5-{[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]methylene}-7-hydroxyundecanedioic acid
c1c(ncn1/C=C(/CCC(C(=O)O)N)\CC(CCC(C(=O)O)N)O)CC(C(=O)O)N
InChI=1S/C18H29N5O7/c19-13(16(25)26)3-1-10(5-12(24)2-4-14(20)17(27)28)7-23-8-11(22-9-23)6-15(21)18(29)30/h7-9,12-15,24H,1-6,19-21H2,(H,25,26)(H,27,28)(H,29,30)/b10-7-
ZNGHQRPBUWYFHI-YFHOEESVSA-N
CSID:2301424, http://www.chemspider.com/Chemical-Structure.2301424.html (accessed 20:51, Dec 3, 2023)
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) = -4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.89 (Adapted Stein & Brown method) Melting Pt (deg C): 343.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-022 (Modified Grain method) Subcooled liquid VP: 2.6E-018 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): 5.743e+004 log Kow used: -4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3643e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.082E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.11 (KowWin est) Log Kaw used: -29.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4370 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5068 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5785 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2563 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1414 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): 3.47E-016 Pa (2.6E-018 mm Hg) Log Koa (Koawin est ): 25.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+009 Octanol/air (Koa) model: 3.85E+012 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 = 308.9440 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.927 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 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 : 2841 Log Koc: 3.453 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: -4.11 (estimated) Volatilization from Water: Henry LC: 1.21E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1E+028 hours (4.168E+026 days) Half-Life from Model Lake : 1.091E+029 hours (4.547E+027 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 4.41e-012 0.226 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight