Try beta.chemspider
- 8 of 8 defined stereocentres
(4aR,4bS,6S,6aS,7R,10aS,10bR,12aS)-8-Acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate
CC(=O)C1=CC[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@@H]([C@@]2([C@H]1C=O)C)OC(=O)C)(CCCC4(C)C)CO)C
InChI=1S/C28H42O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15,20-24,30H,7,9-14,16H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1
SNBAOVXQQLNVSB-GPWSRLOJSA-N
CSID:10469989, http://www.chemspider.com/Chemical-Structure.10469989.html (accessed 22:49, May 14, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.45 (Adapted Stein & Brown method) Melting Pt (deg C): 223.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-013 (Modified Grain method) Subcooled liquid VP: 3.83E-011 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): 0.6573 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.663E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -11.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4178 Biowin2 (Non-Linear Model) : 0.8217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6372 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1051 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9105 Biowin6 (MITI Non-Linear Model): 0.3755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6334 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): 5.11E-009 Pa (3.83E-011 mm Hg) Log Koa (Koawin est ): 16.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 587 Octanol/air (Koa) model: 4.09E+003 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 = 130.8871 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.378 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 : 3351 Log Koc: 3.525 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.736 (BCF = 544.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.964E+010 hours (1.235E+009 days) Half-Life from Model Lake : 3.234E+011 hours (1.347E+010 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00177 0.809 1000 Water 4.1 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 5.67 3.89e+004 0 Persistence Time: 7.28e+003 hr
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