- Charge
- Double-bond stereo
(1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino}-2-hydroxy-6-oxo-1-hexene-1-diazonium
O=C(NC(C(=O)O)CCC(\O)=C\[N+]#N)C(NC\C=C)CCC(\O)=C\[N+]#N
InChI=1S/C15H20N6O5/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17/h2,8-9,12-13,18H,1,3-7H2,(H2-2,21,22,23,24,25,26)/p+2/b10-8-,11-9-
RCQIFJCPIWRTAF-WGEIWTTOSA-P
CSID:5289291, http://www.chemspider.com/Chemical-Structure.5289291.html (accessed 12:25, Mar 28, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 975.96 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-031 (Modified Grain method) Subcooled liquid VP: 4.95E-027 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): 976.3 log Kow used: 0.82 (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 Diazoniums-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.938E-034 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -17.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6349 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0932 (weeks ) Biowin4 (Primary Survey Model) : 4.2989 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5195 Biowin6 (MITI Non-Linear Model): 0.0737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2453 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.6E-025 Pa (4.95E-027 mm Hg) Log Koa (Koawin est ): 18.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+018 Octanol/air (Koa) model: 1.03E+006 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 = 240.7386 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.475000 E-17 cm3/molecule-sec Half-Life = 0.330 Days (at 7E11 mol/cm3) Half-Life = 7.915 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 : 10 Log Koc: 1.000 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: 0.82 (estimated) Volatilization from Water: Henry LC: 3.86E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.903E+016 hours (1.21E+015 days) Half-Life from Model Lake : 3.167E+017 hours (1.32E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.115 0.94 1000 Water 43.7 360 1000 Soil 56.1 720 1000 Sediment 0.085 3.24e+003 0 Persistence Time: 374 hr
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