Try beta.chemspider
- 1 of 1 defined stereocentres
N~5~-(3,7-Dioxo-1,9-diphenyl-2,8-dioxa-4,6-diazanonan-5-ylidene)-L-ornithine
O=C(O)[C@@H](N)CCC/N=C(/NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
InChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-24-20(25-21(29)31-14-16-8-3-1-4-9-16)26-22(30)32-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,26,29,30)/t18-/m0/s1
YVEVTHZNIALJHD-SFHVURJKSA-N
CSID:9255870, http://www.chemspider.com/Chemical-Structure.9255870.html (accessed 15:13, May 13, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.54 (Adapted Stein & Brown method) Melting Pt (deg C): 328.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 3.705 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.980E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -18.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1787 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5610 (weeks-months) Biowin4 (Primary Survey Model) : 4.0352 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4084 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5797 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 19.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 1.15E+007 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 = 66.1952 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.939 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 : 4.54E+004 Log Koc: 4.657 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.398E-003 L/mol-sec Kb Half-Life at pH 8: 15.706 years Kb Half-Life at pH 7: 157.059 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 2.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.946E+017 hours (2.061E+016 days) Half-Life from Model Lake : 5.396E+018 hours (2.248E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.36e-008 3.88 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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