Try beta.chemspider
- Double-bond stereo
(9E)-4,7,8-Trihydroxy-12-{(2E,4E)-7-[3-(3-hydroxy-2-pentanyl)-2-oxiranyl]-6-methyl-2,4-heptadien-2-yl}-7,11-dimethyloxacyclododec-9-en-2-one
O=C2OC(C(=C\C=C\C(C)CC1OC1C(C(O)CC)C)\C)C(/C=C/C(O)C(O)(C)CCC(O)C2)C
InChI=1S/C28H46O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-12,17,19-24,26-27,29-31,33H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+
LTXWIJFJMWETHY-AEXVIOBPSA-N
CSID:8181531, http://www.chemspider.com/Chemical-Structure.8181531.html (accessed 20:56, Apr 23, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.39 (Adapted Stein & Brown method) Melting Pt (deg C): 277.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-019 (Modified Grain method) Subcooled liquid VP: 3.92E-016 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): 1.184 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 481.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6311 Biowin2 (Non-Linear Model) : 0.1499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5053 (weeks-months) Biowin4 (Primary Survey Model) : 3.5882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5992 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): 5.23E-014 Pa (3.92E-016 mm Hg) Log Koa (Koawin est ): 14.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E+007 Octanol/air (Koa) model: 90.2 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 = 315.5672 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.404 Min Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 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 : 5073 Log Koc: 3.705 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 = 1.839 (BCF = 69.01) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.791E+009 hours (4.08E+008 days) Half-Life from Model Lake : 1.068E+011 hours (4.45E+009 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00813 0.179 1000 Water 18.5 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.838 8.1e+003 0 Persistence Time: 1.05e+003 hr
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