Try beta.chemspider
- Double-bond stereo
- 10 of 10 defined stereocentres
(1R,3aR,4S,6Z,8S,8aS,11R,12R,12aS,13S,13aR)-4-Chloro-11,13a-dihydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-1,2,3a,4,5,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,13-diyl diacetat e
CC(=O)O[C@H]1\C=C/C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](O)\C=C/[C@]12C
InChI=1S/C24H31ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,16-21,28,30H,1H2,2-6H3/b8-7-/t12-,13-,16+,17-,18+,19-,20-,21-,23+,24+/m0/s1
MPASIZKJSCYVKP-XNCWFYBWSA-N
CSID:10472317, http://www.chemspider.com/Chemical-Structure.10472317.html (accessed 20:04, Jul 15, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.85 (Adapted Stein & Brown method) Melting Pt (deg C): 232.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-015 (Modified Grain method) Subcooled liquid VP: 5.8E-013 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): 2.105 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.255 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 : 2.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.026E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -12.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7196 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1151 (months ) Biowin4 (Primary Survey Model) : 3.5598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7427 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2779 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): 7.73E-011 Pa (5.8E-013 mm Hg) Log Koa (Koawin est ): 16.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E+004 Octanol/air (Koa) model: 2.69E+003 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 = 203.4960 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.137501 E-17 cm3/molecule-sec Half-Life = 0.060 Days (at 7E11 mol/cm3) Half-Life = 1.437 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 : 1182 Log Koc: 3.073 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 = 1.681 (BCF = 47.97) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 2.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.679E+011 hours (1.95E+010 days) Half-Life from Model Lake : 5.104E+012 hours (2.127E+011 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0124 0.672 1000 Water 13.6 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.422 1.3e+004 0 Persistence Time: 1.86e+003 hr
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