- Double-bond stereo
- 4 of 4 defined stereocentres
(2S)-10-Undecen-2-yl (2E,6R)-6-C-allyl-2,3-dideoxy-5,6-O-isopropylidene-4-O-(methoxymethyl)-L-erythro-hex-2-enonate
O=C(O[C@@H](C)CCCCCCC\C=C)\C=C\[C@@H](OCOC)[C@H]1OC(O[C@@H]1C/C=C)(C)C
InChI=1S/C25H42O6/c1-7-9-10-11-12-13-14-16-20(3)29-23(26)18-17-21(28-19-27-6)24-22(15-8-2)30-25(4,5)31-24/h7-8,17-18,20-22,24H,1-2,9-16,19H2,3-6H3/b18-17+/t20-,21+,22+,24+/m0/s1
ZINZOYUNBYMDTM-WFUSTPCGSA-N
CSID:9904572, http://www.chemspider.com/Chemical-Structure.9904572.html (accessed 09:59, Mar 28, 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) = 6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.29 (Adapted Stein & Brown method) Melting Pt (deg C): 175.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-008 (Modified Grain method) Subcooled liquid VP: 4.56E-007 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): 0.002447 log Kow used: 6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023667 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 : 3.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.972E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.86 (KowWin est) Log Kaw used: -7.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8605 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1233 (months ) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2440 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2807 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): 6.08E-005 Pa (4.56E-007 mm Hg) Log Koa (Koawin est ): 14.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0493 Octanol/air (Koa) model: 140 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7737 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 132.4337 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.968750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.537500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.264 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.775 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.9 Log Koc: 2.139 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.640E-003 L/mol-sec Kb Half-Life at pH 8: 3.307 years Kb Half-Life at pH 7: 33.074 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.080 (BCF = 1203) log Kow used: 6.86 (estimated) Volatilization from Water: Henry LC: 3.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.943E+006 hours (1.643E+005 days) Half-Life from Model Lake : 4.301E+007 hours (1.792E+006 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.00204 1.63 1000 Water 1.38 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 5.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight