Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-5b,8,8,11a,13a-Pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-1,13-diyl diacetate
CC(=O)O[C@@H]1[C@@]2([C@@H]3C(=CC[C@H]2[C@]4([C@H](C1)[C@@]5([C@H]([C@@](CCC5)(C)C)CC4)C)C)CO[C@H]3OC(=O)C)C
InChI=1S/C29H44O5/c1-17(30)33-23-15-22-27(5)13-8-12-26(3,4)20(27)11-14-28(22,6)21-10-9-19-16-32-25(34-18(2)31)24(19)29(21,23)7/h9,20-25H,8,10-16H2,1-7H3/t20-,21-,22+,23-,24+,25-,27-,28-,29+/m0/s1
PWZNQDXAKXXQDZ-XFQIVKISSA-N
CSID:20169597, http://www.chemspider.com/Chemical-Structure.20169597.html (accessed 05:44, Jun 1, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.64 (Adapted Stein & Brown method) Melting Pt (deg C): 182.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-009 (Modified Grain method) Subcooled liquid VP: 2.12E-007 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): 0.006602 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.588E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -5.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2122 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5779 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0002 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5069 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7683 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): 2.83E-005 Pa (2.12E-007 mm Hg) Log Koa (Koawin est ): 11.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.106 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.793 Mackay model : 0.895 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.4040 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.452E+005 Log Koc: 5.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.294E-002 L/mol-sec Kb Half-Life at pH 8: 243.515 days Kb Half-Life at pH 7: 6.667 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.997 (BCF = 9940) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 5.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.226E+004 hours (927.3 days) Half-Life from Model Lake : 2.43E+005 hours (1.012E+004 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.00245 0.48 1000 Water 1.44 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 52.4 3.89e+004 0 Persistence Time: 9.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight