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(E)-2-(Cyclopentyloxy)-2-hydroxyethenediazonium
N#[N+]\C=C(/O)OC1CCCC1
InChI=1S/C7H10N2O2/c8-9-5-7(10)11-6-3-1-2-4-6/h5-6H,1-4H2/p+1/b7-5+
YDPPNGYTSNHDND-FNORWQNLSA-O
CSID:9312481, http://www.chemspider.com/Chemical-Structure.9312481.html (accessed 03:20, Jul 4, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.78 (Adapted Stein & Brown method) Melting Pt (deg C): 187.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method) Subcooled liquid VP: 8.14E-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): 9218 log Kow used: 1.05 (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 Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.633E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -5.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.4021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0320 (weeks ) Biowin4 (Primary Survey Model) : 3.7868 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5347 Biowin6 (MITI Non-Linear Model): 0.4399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0629 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): 1.09E-006 Pa (8.14E-009 mm Hg) Log Koa (Koawin est ): 6.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76 Octanol/air (Koa) model: 4.68E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 3.74E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9977 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (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 = 0.105 (BCF = 1.273) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 1.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5066 hours (211.1 days) Half-Life from Model Lake : 5.537E+004 hours (2307 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.323 2.82 1000 Water 42 360 1000 Soil 57.5 720 1000 Sediment 0.0851 3.24e+003 0 Persistence Time: 383 hr
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