Try beta.chemspider
2,5,8-Trimethyl-2,8-bis[(2-methyl-2-butanyl)peroxy]-3,6-nonadiyn-5-yl acetate
CCC(C)(C)OOC(C)(C)C#CC(C)(C#CC(C)(C)OOC(C)(C)CC)OC(=O)C
InChI=1S/C24H40O6/c1-13-20(4,5)27-29-22(8,9)15-17-24(12,26-19(3)25)18-16-23(10,11)30-28-21(6,7)14-2/h13-14H2,1-12H3
BYAIXWZGELZXTE-UHFFFAOYSA-N
CSID:1451815, http://www.chemspider.com/Chemical-Structure.1451815.html (accessed 07:47, Apr 23, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.06 (Adapted Stein & Brown method) Melting Pt (deg C): 172.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 3.78E-006 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): 0.0008474 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.384E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -5.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2001 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3405 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6969 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2346 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5661 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): 0.000504 Pa (3.78E-006 mm Hg) Log Koa (Koawin est ): 12.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00595 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.1799 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.206 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.64E+006 Log Koc: 6.422 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec Kb Half-Life at pH 8: 174.013 days Kb Half-Life at pH 7: 4.764 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.125 (BCF = 1.334e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 1.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9211 hours (383.8 days) Half-Life from Model Lake : 1.007E+005 hours (4194 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0159 4.41 1000 Water 0.756 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.7 3.89e+004 0 Persistence Time: 1.11e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight