- Charge
- Double-bond stereo
(1Z)-1-Hydroxy-1-[(6-methyl-2,4-heptadiyn-1-yl)oxy]-1-propene-2-diazonium
N#[N+]/C(=C(/O)OCC#CC#CC(C)C)C
InChI=1S/C11H12N2O2/c1-9(2)7-5-4-6-8-15-11(14)10(3)13-12/h9H,8H2,1-3H3/p+1/b11-10-
DPYIRLABIFPMEE-KHPPLWFESA-O
CSID:9129887, http://www.chemspider.com/Chemical-Structure.9129887.html (accessed 06:21, Mar 29, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-012 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 464.1 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.699E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -5.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6150 Biowin2 (Non-Linear Model) : 0.2484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9214 (weeks ) Biowin4 (Primary Survey Model) : 3.7146 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2882 Biowin6 (MITI Non-Linear Model): 0.1049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 8.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 3.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2480 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.693500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.831 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 : 15.53 Log Koc: 1.191 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 = 1.056 (BCF = 11.38) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 3.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.496E+004 hours (1040 days) Half-Life from Model Lake : 2.725E+005 hours (1.135E+004 days) Removal In Wastewater Treatment: Total removal: 2.61 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.12 1.18 1000 Water 28.3 360 1000 Soil 71.4 720 1000 Sediment 0.142 3.24e+003 0 Persistence Time: 448 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight