- 8 of 8 defined stereocentres
(1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl dipropanoate
CCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3C[C@](C4)(C#C)OC(=O)CC)C)C#C
InChI=1S/C27H36O4/c1-6-23(28)30-26(8-3)16-18-10-11-20-19(21(18)17-26)12-14-25(5)22(20)13-15-27(25,9-4)31-24(29)7-2/h3-4,18-22H,6-7,10-17H2,1-2,5H3/t18-,19-,20+,21-,22-,25-,26+,27-/m0/s1
JJKGZDJEKZMGTD-QVNHYCNFSA-N
CSID:151870, http://www.chemspider.com/Chemical-Structure.151870.html (accessed 13:04, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.70 (Adapted Stein & Brown method) Melting Pt (deg C): 170.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 0.01711 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.979E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -5.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3420 Biowin2 (Non-Linear Model) : 0.4922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9050 (months ) Biowin4 (Primary Survey Model) : 3.2328 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6594 Biowin6 (MITI Non-Linear Model): 0.1854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7725 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): 0.000118 Pa (8.85E-007 mm Hg) Log Koa (Koawin est ): 11.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0254 Octanol/air (Koa) model: 0.0456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.479 Mackay model : 0.67 Octanol/air (Koa) model: 0.785 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5020 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.334 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.193E+005 Log Koc: 5.857 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.612E-001 L/mol-sec Kb Half-Life at pH 8: 49.768 days Kb Half-Life at pH 7: 1.363 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.898 (BCF = 7911) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.23E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9810 hours (408.8 days) Half-Life from Model Lake : 1.072E+005 hours (4466 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0598 6.66 1000 Water 2.98 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 3.98e+003 hr
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