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- Double-bond stereo
(Z)-2-Diazonio-1-phenylethenolate
c1ccc(cc1)/C(=C/[N+]#N)/[O-]
InChI=1S/C8H6N2O/c9-10-6-8(11)7-4-2-1-3-5-7/h1-6H/b8-6-
ZSTBZBURMWJKSQ-VURMDHGXSA-N
CSID:4483066, http://www.chemspider.com/Chemical-Structure.4483066.html (accessed 01:27, Jul 7, 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): 455.76 (Adapted Stein & Brown method) Melting Pt (deg C): 191.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-011 (Modified Grain method) Subcooled liquid VP: 4.09E-009 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): 2550 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.498E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -5.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1181 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0804 (weeks ) Biowin4 (Primary Survey Model) : 3.8130 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5068 Biowin6 (MITI Non-Linear Model): 0.4704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3759 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): 5.45E-007 Pa (4.09E-009 mm Hg) Log Koa (Koawin est ): 7.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5 Octanol/air (Koa) model: 6.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.000522 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.1132 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.372 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.88 Log Koc: 1.555 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 = 0.640 (BCF = 4.362) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 5.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+004 hours (586.1 days) Half-Life from Model Lake : 1.535E+005 hours (6398 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 0.329 3.48 1000 Water 33.3 360 1000 Soil 66.3 720 1000 Sediment 0.0923 3.24e+003 0 Persistence Time: 435 hr
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