Try beta.chemspider
- 4 of 4 defined stereocentres
(6aR,9R,10R,10aR)-9-Hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,10-diyl diacetate
CCCCCc1cc2c(c(c1)OC(=O)C)[C@H]3[C@@H](CC[C@@]([C@@H]3OC(=O)C)(C)O)C(O2)(C)C
InChI=1S/C25H36O6/c1-7-8-9-10-17-13-19(29-15(2)26)22-20(14-17)31-24(4,5)18-11-12-25(6,28)23(21(18)22)30-16(3)27/h13-14,18,21,23,28H,7-12H2,1-6H3/t18-,21-,23-,25-/m1/s1
AKKUOWPVNQCJMO-RQNMURNCSA-N
CSID:169891, http://www.chemspider.com/Chemical-Structure.169891.html (accessed 22:56, Apr 24, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.29 (Adapted Stein & Brown method) Melting Pt (deg C): 184.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-011 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.08019 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -10.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8718 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1900 (months ) Biowin4 (Primary Survey Model) : 3.5838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6092 Biowin6 (MITI Non-Linear Model): 0.2786 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5830 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 15.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 1.33E+003 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 = 106.7947 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.202 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3396 Log Koc: 3.531 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.228E+000 L/mol-sec Kb Half-Life at pH 8: 6.533 days Kb Half-Life at pH 7: 65.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.708 (BCF = 5105) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 2.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.138E+008 hours (2.141E+007 days) Half-Life from Model Lake : 5.605E+009 hours (2.335E+008 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.00579 2.4 1000 Water 3.38 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.2 1.3e+004 0 Persistence Time: 4.39e+003 hr
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