Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2Z)-[(5R)-3-ethyl-5-[(2R,3E)-2-ethyl-3-hexen-1-yl]-5-methyl-2(5H)-furanylidene]acetate
CC/C=C/[C@H](CC)C[C@@]1(C=C(/C(=C/C(=O)OC)/O1)CC)C
InChI=1S/C18H28O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,13-14H,6-8,12H2,1-5H3/b10-9+,16-11-/t14-,18+/m0/s1
AZOIPHHKXZQWIE-YREDLYEQSA-N
CSID:9696936, http://www.chemspider.com/Chemical-Structure.9696936.html (accessed 04:02, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.76 (Adapted Stein & Brown method) Melting Pt (deg C): 108.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-005 (Modified Grain method) Subcooled liquid VP: 0.000141 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): 0.2019 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.097E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -2.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3597 Biowin2 (Non-Linear Model) : 0.4078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7707 (weeks ) Biowin4 (Primary Survey Model) : 3.7607 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4288 Biowin6 (MITI Non-Linear Model): 0.2061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6551 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): 0.0188 Pa (0.000141 mm Hg) Log Koa (Koawin est ): 7.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00016 Octanol/air (Koa) model: 2.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00573 Mackay model : 0.0126 Octanol/air (Koa) model: 0.00162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.8681 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.4681 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.324997 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 46.324997 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.699 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.594 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2257 Log Koc: 3.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.653 (BCF = 4499) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 0.000132 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.33 hours Half-Life from Model Lake : 245.2 hours (10.22 days) Removal In Wastewater Treatment: Total removal: 89.97 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.92 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0352 0.464 1000 Water 10.1 360 1000 Soil 47.9 720 1000 Sediment 42 3.24e+003 0 Persistence Time: 724 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight