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(1Z)-1,3-Dihydroxy-3-phenyl-1-(2-propyn-1-yloxy)-1-propene-2-diazonium
N#[N+]\C(=C(\O)OCC#C)C(O)c1ccccc1
InChI=1S/C12H10N2O3/c1-2-8-17-12(16)10(14-13)11(15)9-6-4-3-5-7-9/h1,3-7,11,15H,8H2/p+1/b12-10-
BSMQGTLJLZVODU-BENRWUELSA-O
CSID:8258101, http://www.chemspider.com/Chemical-Structure.8258101.html (accessed 10:44, Jun 16, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.84 (Adapted Stein & Brown method) Melting Pt (deg C): 234.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-015 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 9203 log Kow used: 0.60 (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: Diazoniums Vinyl/Allyl Ethers Benzyl Alcohols Vinyl/Allyl Alcohols Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.194E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -8.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8895 Biowin2 (Non-Linear Model) : 0.8085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0459 (weeks ) Biowin4 (Primary Survey Model) : 3.8115 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4527 Biowin6 (MITI Non-Linear Model): 0.2718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3841 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 8.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 0.000225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1933 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.690499 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.833 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: 0.60 (estimated) Volatilization from Water: Henry LC: 1.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.399E+006 hours (3.5E+005 days) Half-Life from Model Lake : 9.163E+007 hours (3.818E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.185 1.57 1000 Water 44.5 360 1000 Soil 55.2 720 1000 Sediment 0.0845 3.24e+003 0 Persistence Time: 375 hr
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