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2-Hydroxy-2-(1-phenylcyclopentyl)ethenediazonium
c1ccc(cc1)C2(CCCC2)C(=C[N+]#N)O
InChI=1S/C13H14N2O/c14-15-10-12(16)13(8-4-5-9-13)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/p+1
JBSDMXPPECMBKM-UHFFFAOYSA-O
CSID:2355655, http://www.chemspider.com/Chemical-Structure.2355655.html (accessed 18:35, Apr 25, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.76 (Adapted Stein & Brown method) Melting Pt (deg C): 218.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-013 (Modified Grain method) Subcooled liquid VP: 8.16E-011 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): 14.78 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 499.63 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 : 1.96E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -5.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9018 Biowin2 (Non-Linear Model) : 0.9051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7177 (weeks-months) Biowin4 (Primary Survey Model) : 3.5613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4507 Biowin6 (MITI Non-Linear Model): 0.3230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4383 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): 1.09E-008 Pa (8.16E-011 mm Hg) Log Koa (Koawin est ): 9.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 276 Octanol/air (Koa) model: 0.000286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1932 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.132 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 : 721.3 Log Koc: 2.858 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 = 2.358 (BCF = 228.2) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.96E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4384 hours (182.7 days) Half-Life from Model Lake : 4.795E+004 hours (1998 days) Removal In Wastewater Treatment: Total removal: 28.72 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.134 4.15 1000 Water 15.8 900 1000 Soil 80.6 1.8e+003 1000 Sediment 3.47 8.1e+003 0 Persistence Time: 1.2e+003 hr
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