Try beta.chemspider
- Double-bond stereo
{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}acetaldehyde
CC(=CCC/C(=C/COCC=O)/C)C
InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+
LAUVMIDRJMQUQL-KPKJPENVSA-N
CSID:4941582, http://www.chemspider.com/Chemical-Structure.4941582.html (accessed 00:17, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.31 (Adapted Stein & Brown method) Melting Pt (deg C): 11.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00859 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 89.53 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2252.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-005 atm-m3/mole Group Method: 5.48E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.478E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -2.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5914 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7790 (weeks ) Biowin4 (Primary Survey Model) : 3.7514 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7523 Biowin6 (MITI Non-Linear Model): 0.7906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4196 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): 1.18 Pa (0.00883 mm Hg) Log Koa (Koawin est ): 5.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E-006 Octanol/air (Koa) model: 1.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.2E-005 Mackay model : 0.000204 Octanol/air (Koa) model: 9.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.5491 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.41 Log Koc: 1.702 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 = 1.742 (BCF = 55.16) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 7.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12 hours Half-Life from Model Lake : 248.4 hours (10.35 days) Removal In Wastewater Treatment: Total removal: 10.94 percent Total biodegradation: 0.13 percent Total sludge adsorption: 7.14 percent Total to Air: 3.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0327 0.245 1000 Water 22.3 360 1000 Soil 77.2 720 1000 Sediment 0.515 3.24e+003 0 Persistence Time: 430 hr
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