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- 8 of 9 defined stereocentres
(3beta)-Furosta-5,20(22)-dien-3,26-diyl diacetate
O=C(OCC(C)CCC=2O[C@H]3C[C@H]1[C@H]4[C@H](CC[C@]1(C)[C@H]3C=2C)[C@@]5(C(=C/C4)\C[C@@H](OC(=O)C)CC5)C)C
InChI=1S/C31H46O5/c1-18(17-34-20(3)32)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26,28-29H,7,9-17H2,1-6H3/t18?,23-,24+,25-,26-,28-,29-,30-,31-/m0/s1
SYAZYBRDBNTORM-KZAGEBKDSA-N
CSID:9354618, http://www.chemspider.com/Chemical-Structure.9354618.html (accessed 11:08, May 11, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.29 (Adapted Stein & Brown method) Melting Pt (deg C): 197.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-010 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.000596 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019736 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 : 8.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.087E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -4.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1433 Biowin2 (Non-Linear Model) : 0.0579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9446 (months ) Biowin4 (Primary Survey Model) : 3.2695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3716 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9882 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): 4.04E-006 Pa (3.03E-008 mm Hg) Log Koa (Koawin est ): 11.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.743 Octanol/air (Koa) model: 0.0975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.5735 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.568 Min Ozone Reaction: OVERALL Ozone Rate Constant = 247.690628 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.662 Min Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.215E+005 Log Koc: 5.793 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.285E-001 L/mol-sec Kb Half-Life at pH 8: 62.412 days Kb Half-Life at pH 7: 1.709 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.634 (BCF = 4.301e+004) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 8.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1578 hours (65.73 days) Half-Life from Model Lake : 1.74E+004 hours (724.9 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00104 0.0995 1000 Water 1.53 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.58e+003 hr
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