Try beta.chemspider
- 11 of 11 defined stereocentres
(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10,14-Dihydroxy-7-isopropyl-3,10,14-trimethyl-4,16-dioxatetracyclo[7.6.1.0~2,8~.0~3,5~]hexadecane-6,13-diyl diacetate
CC(C)[C@H]1[C@H](OC(C)=O)[C@@H]4O[C@]4(C)[C@H]3[C@@H]1[C@H]2O[C@@H]3C[C@](C)(O)[C@H](CC[C@@]2(C)O)OC(C)=O
InChI=1S/C24H38O8/c1-11(2)16-17-18(24(7)21(32-24)19(16)30-13(4)26)14-10-23(6,28)15(29-12(3)25)8-9-22(5,27)20(17)31-14/h11,14-21,27-28H,8-10H2,1-7H3/t14-,15+,16-,17-,18-,19+,20-,21+,22-,23+,24-/m1/s1
MOFOSEOXKCBXNG-AKXOISLQSA-N
CSID:9950077, http://www.chemspider.com/Chemical-Structure.9950077.html (accessed 03:44, Jul 4, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.70 (Adapted Stein & Brown method) Melting Pt (deg C): 192.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-012 (Modified Grain method) Subcooled liquid VP: 3.05E-010 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): 45.77 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1201.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-017 atm-m3/mole Group Method: 2.50E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.952E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -15.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3670 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8214 (months ) Biowin4 (Primary Survey Model) : 3.1700 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3640 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1047 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): 4.07E-008 Pa (3.05E-010 mm Hg) Log Koa (Koawin est ): 16.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.8 Octanol/air (Koa) model: 2.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.3149 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 Total Ka (acid-catalyzed) at 25 deg C : 1.424E+000 L/mol-sec Ka Half-Life at pH 7: 56.315 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.638 (BCF = 4.344) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.791E+013 hours (3.663E+012 days) Half-Life from Model Lake : 9.59E+014 hours (3.996E+013 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 4.35e-007 2.72 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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