- Double-bond stereo
- 1 of 3 defined stereocentres
3-{(2R)-6-Hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-5-oxo-2,5-dihydro-2-furanyl acetate
O=C\1OC(OC(=O)C)C(=C/1)/[C@@H]2OC(O)C(=C/C2)\CC\C=C(/C)CCC\3=C(/C)CCCC/3(C)C
InChI=1S/C27H38O6/c1-17(11-13-22-18(2)9-7-15-27(22,4)5)8-6-10-20-12-14-23(32-25(20)30)21-16-24(29)33-26(21)31-19(3)28/h8,12,16,23,25-26,30H,6-7,9-11,13-15H2,1-5H3/b17-8+/t23-,25?,26?/m1/s1
IBDCHSSSHBQBDQ-HOCAOTRVSA-N
CSID:9560508, http://www.chemspider.com/Chemical-Structure.9560508.html (accessed 04:00, Apr 19, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.10 (Adapted Stein & Brown method) Melting Pt (deg C): 245.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 0.005545 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.191E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -9.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5050 Biowin2 (Non-Linear Model) : 0.6504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4053 (weeks-months) Biowin4 (Primary Survey Model) : 3.6103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6000 Biowin6 (MITI Non-Linear Model): 0.1124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1551 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 16.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 1.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.8761 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.061 Min Ozone Reaction: OVERALL Ozone Rate Constant = 182.118744 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.061 Min 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 : 1550 Log Koc: 3.190 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 = 4.606 (BCF = 4.037e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 4.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.916E+008 hours (1.215E+007 days) Half-Life from Model Lake : 3.181E+009 hours (1.325E+008 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.00197 0.123 1000 Water 2.22 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 2.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight