- Charge
- Double-bond stereo
(E)-2-Hydroxy-2-{[(2Z)-3-phenyl-2-propen-1-yl]oxy}ethenediazonium
N#[N+]\C=C(/O)OC/C=C\c1ccccc1
InChI=1S/C11H10N2O2/c12-13-9-11(14)15-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/p+1/b7-4-,11-9+
KPBQYAAPHDZGDR-RGSRAZRCSA-O
CSID:9761237, http://www.chemspider.com/Chemical-Structure.9761237.html (accessed 12:31, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.20 (Adapted Stein & Brown method) Melting Pt (deg C): 215.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-010 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): 1371 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.204E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -6.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7441 Biowin2 (Non-Linear Model) : 0.6727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9478 (weeks ) Biowin4 (Primary Survey Model) : 3.7224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4033 Biowin6 (MITI Non-Linear Model): 0.2046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0024 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 8.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 5.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00427 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.8526 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 139.4526 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.700000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 14.525000 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.572 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.894 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 22.13 Log Koc: 1.345 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 = 0.641 (BCF = 4.376) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 6.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+005 hours (5646 days) Half-Life from Model Lake : 1.478E+006 hours (6.159E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.136 1.26 1000 Water 34 360 1000 Soil 65.7 720 1000 Sediment 0.0944 3.24e+003 0 Persistence Time: 419 hr
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