Try beta.chemspider
- Double-bond stereo
- 11 of 11 defined stereocentres
(1R,3aR,4S,6S,7Z,8aS,9R,9aR,10S,11S,11aR,12S)-4-Chloro-6,11a-dihydroxy-1,9a,12-trimethyl-5-methylene-2,13-dioxo-1,2,3a,4,5,6,8a,9,9a,10,11,11a-dodecahydro-9,10-ethanocyclopropa[5,6]cycloundeca[1,2-b]f uran-11,12-diyl diacetate
CC1C(=O)OC2C1(C(C3C4(C(C4C(=O)C3(C)OC(=O)C)C=CC(C(=C)C2Cl)O)C)OC(=O)C)O
InChI=1S/C24H29ClO9/c1-9-14(28)8-7-13-15-18(29)23(6,34-12(4)27)17(22(13,15)5)20(32-11(3)26)24(31)10(2)21(30)33-19(24)16(9)25/h7-8,10,13-17,19-20,28,31H,1H2,2-6H3/b8-7-/t10-,13-,14-,15-,16-,17+,19-,20-,22-,23-,24-/m0/s1
SVWXDQMPMMYOJL-ZUQRIWNESA-N
CSID:9246242, http://www.chemspider.com/Chemical-Structure.9246242.html (accessed 13:06, Jul 2, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.72 (Adapted Stein & Brown method) Melting Pt (deg C): 253.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-016 (Modified Grain method) Subcooled liquid VP: 9.71E-014 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): 4.686 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.437E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -15.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5359 Biowin2 (Non-Linear Model) : 0.8621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8496 (months ) Biowin4 (Primary Survey Model) : 3.3639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8741 Biowin6 (MITI Non-Linear Model): 0.0516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3012 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): 1.29E-011 Pa (9.71E-014 mm Hg) Log Koa (Koawin est ): 18.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+005 Octanol/air (Koa) model: 5E+005 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 = 142.9545 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.297 Hrs 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 : 106.8 Log Koc: 2.029 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 = 1.287 (BCF = 19.36) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 4.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856E+014 hours (1.19E+013 days) Half-Life from Model Lake : 3.116E+015 hours (1.298E+014 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.000396 0.753 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.4e+003 hr
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