Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5S,7E)-8-Iodo-5-[(4-methoxybenzyl)oxy]-7-methyl-1,7-octadien-3-one
C/C(=C\I)/C[C@@H](CC(=O)C=C)OCc1ccc(cc1)OC
InChI=1S/C17H21IO3/c1-4-15(19)10-17(9-13(2)11-18)21-12-14-5-7-16(20-3)8-6-14/h4-8,11,17H,1,9-10,12H2,2-3H3/b13-11+/t17-/m0/s1
YMNSXOJNYKDDGC-HVJHFUJKSA-N
CSID:17284011, http://www.chemspider.com/Chemical-Structure.17284011.html (accessed 08:03, Jul 6, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.03 (Adapted Stein & Brown method) Melting Pt (deg C): 144.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-007 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 0.5196 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.335E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -7.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3484 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2254 (months ) Biowin4 (Primary Survey Model) : 3.3154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1133 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5912 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): 0.000707 Pa (5.3E-006 mm Hg) Log Koa (Koawin est ): 11.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 0.232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9039 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.210125 E-17 cm3/molecule-sec Half-Life = 0.947 Days (at 7E11 mol/cm3) Half-Life = 22.728 Hrs Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 675.7 Log Koc: 2.830 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 = 2.698 (BCF = 499) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 6.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.759E+006 hours (7.328E+004 days) Half-Life from Model Lake : 1.919E+007 hours (7.995E+005 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00326 1.72 1000 Water 8.18 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.54 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight