- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,4R,6Z,10Z,12R,14Z,15aR)-6,10,14-Trimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-4,12-diyl diacetate
C/C/1=C/[C@@H](C/C(=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)OC(=O)C)C(=C)C(=O)O2)/C)OC(=O)C
InChI=1S/C24H32O6/c1-14-8-7-9-15(2)12-21(29-19(6)26)23-17(4)24(27)30-22(23)13-16(3)11-20(10-14)28-18(5)25/h9-10,13,20-23H,4,7-8,11-12H2,1-3,5-6H3/b14-10-,15-9-,16-13-/t20-,21+,22+,23+/m0/s1
GBKNBSOFIBRPBO-OQGHAVHMSA-N
CSID:4943451, http://www.chemspider.com/Chemical-Structure.4943451.html (accessed 11:53, Apr 20, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.93 (Adapted Stein & Brown method) Melting Pt (deg C): 143.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-008 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): 0.06815 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0718 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6993 (weeks-months) Biowin4 (Primary Survey Model) : 3.9337 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6659 Biowin6 (MITI Non-Linear Model): 0.1836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2639 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 11.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.6135 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.963 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.137497 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.681 Min Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.036E+005 Log Koc: 5.482 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 = 3.402 (BCF = 2526) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.559E+004 hours (3983 days) Half-Life from Model Lake : 1.043E+006 hours (4.346E+004 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00476 0.17 1000 Water 8.72 900 1000 Soil 51.4 1.8e+003 1000 Sediment 39.9 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight