Try beta.chemspider
- 10 of 10 defined stereocentres
(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl acetate
CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@H]3CC=C([C@@H]4[C@H](C5)O)C(=O)C)OC(=O)C)C)C)C
InChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+/m0/s1
CAMNRSFPFNRTLQ-GIUQPCRISA-N
CSID:17612936, http://www.chemspider.com/Chemical-Structure.17612936.html (accessed 10:24, May 13, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.80 (Adapted Stein & Brown method) Melting Pt (deg C): 213.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.01984 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.937E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -8.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1342 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6192 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5372 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8365 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (Koawin est ): 15.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 306 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 = 109.5593 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 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 : 5.696E+004 Log Koc: 4.756 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 = 4.118 (BCF = 1.312e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 3.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.505E+007 hours (1.46E+006 days) Half-Life from Model Lake : 3.823E+008 hours (1.593E+007 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.00407 0.868 1000 Water 1.23 4.32e+003 1000 Soil 44.8 8.64e+003 1000 Sediment 54 3.89e+004 0 Persistence Time: 9.65e+003 hr
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