Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(Z)-2-Diazonio-1-({(2S)-1-oxo-3-phenyl-1-[(3-phenylpropyl)amino]-2-propanyl}amino)ethenolate
c1ccc(cc1)CCCNC(=O)[C@H](Cc2ccccc2)N/C(=C/[N+]#N)/[O-]
InChI=1S/C20H22N4O2/c21-23-15-19(25)24-18(14-17-10-5-2-6-11-17)20(26)22-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,15,18,24H,7,12-14H2,(H-,22,25,26)/b19-15-/t18-/m0/s1
XASAFEAOJYOROX-SWVCQTRFSA-N
CSID:4590877, http://www.chemspider.com/Chemical-Structure.4590877.html (accessed 22:29, Apr 26, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.47 (Adapted Stein & Brown method) Melting Pt (deg C): 315.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-020 (Modified Grain method) Subcooled liquid VP: 2.04E-017 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): 29.24 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8812.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.740E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6223 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4715 (weeks-months) Biowin4 (Primary Survey Model) : 3.6349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0368 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6311 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): 2.72E-015 Pa (2.04E-017 mm Hg) Log Koa (Koawin est ): 16.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+009 Octanol/air (Koa) model: 2.85E+003 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 = 137.1725 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.886E+004 Log Koc: 4.276 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 = 1.390 (BCF = 24.52) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+012 hours (4.234E+010 days) Half-Life from Model Lake : 1.109E+013 hours (4.619E+011 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.0775 1.85 1000 Water 20.4 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 1.04e+003 hr
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