Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(3aS,4Z,8R,8aS,9R,12aS)-9-Acetoxy-1,5,8a,12-tetramethyl-2,10-dioxo-2,3a,6,7,8,8a,9,10,12a,13-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)O[C@@H]1CC/C(=C\[C@H]2C(=C(C(=O)O2)C)C[C@@H]3[C@@]1([C@H](C(=O)C=C3C)OC(=O)C)C)/C
InChI=1S/C27H34O7/c1-8-15(3)25(30)34-23-10-9-14(2)11-22-19(17(5)26(31)33-22)13-20-16(4)12-21(29)24(27(20,23)7)32-18(6)28/h8,11-12,20,22-24H,9-10,13H2,1-7H3/b14-11-,15-8+/t20-,22-,23+,24-,27-/m0/s1
LGEAXFGKCGRSHE-MQQWTTMNSA-N
CSID:10478041, http://www.chemspider.com/Chemical-Structure.10478041.html (accessed 14:10, Jun 16, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.44 (Adapted Stein & Brown method) Melting Pt (deg C): 222.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-012 (Modified Grain method) Subcooled liquid VP: 1.06E-009 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): 0.06515 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.831E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -9.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8690 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3453 (weeks-months) Biowin4 (Primary Survey Model) : 3.6800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6592 Biowin6 (MITI Non-Linear Model): 0.1116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3543 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 14.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 38.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.1062 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 105.846870 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.591 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.616E+005 Log Koc: 5.208 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 = 3.113 (BCF = 1297) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.203E+007 hours (3.835E+006 days) Half-Life from Model Lake : 1.004E+009 hours (4.183E+007 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.00666 0.207 1000 Water 11.9 900 1000 Soil 63.7 1.8e+003 1000 Sediment 24.4 8.1e+003 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight