Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(6R,7E,10R,14S)-14-(6,8-Dihydroxy-2-methylenenonyl)-6,10-dihydroxy-8-methyl-12-methyleneoxacyclotetradec-7-en-2-one
C/C/1=C\[C@@H](CCCC(=O)O[C@H](CC(=C)C[C@H](C1)O)CC(=C)CCCC(CC(C)O)O)O
InChI=1S/C25H42O6/c1-17(7-5-8-22(28)16-20(4)26)14-24-15-19(3)13-23(29)12-18(2)11-21(27)9-6-10-25(30)31-24/h11,20-24,26-29H,1,3,5-10,12-16H2,2,4H3/b18-11+/t20?,21-,22?,23+,24+/m1/s1
ZDRUEHAANPCQTG-NARSDYRHSA-N
CSID:8917007, http://www.chemspider.com/Chemical-Structure.8917007.html (accessed 08:54, Apr 26, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.72 (Adapted Stein & Brown method) Melting Pt (deg C): 261.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-017 (Modified Grain method) Subcooled liquid VP: 5.14E-015 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): 3.766 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.053E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -8.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3478 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0100 (weeks ) Biowin4 (Primary Survey Model) : 3.9617 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7288 Biowin6 (MITI Non-Linear Model): 0.3744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2087 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): 6.85E-013 Pa (5.14E-015 mm Hg) Log Koa (Koawin est ): 11.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E+006 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.92 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.6734 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.349 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.022E+004 Log Koc: 4.009 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 = 1.707 (BCF = 50.88) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 5.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.166E+007 hours (9.027E+005 days) Half-Life from Model Lake : 2.363E+008 hours (9.847E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0389 0.383 1000 Water 25.1 360 1000 Soil 74.4 720 1000 Sediment 0.535 3.24e+003 0 Persistence Time: 464 hr
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