Try beta.chemspider
- 7 of 7 defined stereocentres
[(2S)-2-{(1R)-1-Hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]ethyl}-2-oxiranyl](oxo)acetaldehyde
C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1
ISTOHHFNKVUOKP-BRUMOIPRSA-N
CSID:113175, http://www.chemspider.com/Chemical-Structure.113175.html (accessed 11:20, Apr 25, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.63 (Adapted Stein & Brown method) Melting Pt (deg C): 207.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 52.28 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9671.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.477E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -11.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2838 Biowin2 (Non-Linear Model) : 0.1416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0686 (months ) Biowin4 (Primary Survey Model) : 3.2852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7867 Biowin6 (MITI Non-Linear Model): 0.3628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2010 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): 1.84E-008 Pa (1.38E-010 mm Hg) Log Koa (Koawin est ): 13.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 163 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8470 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 Ka (acid-catalyzed) at 25 deg C : 8.597E-006 L/mol-sec Ka Half-Life at pH 7: 2.555E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.091 (BCF = 12.33) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.732E+009 hours (3.638E+008 days) Half-Life from Model Lake : 9.526E+010 hours (3.969E+009 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.00587 1.1 1000 Water 17.9 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight