Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2S)-2-[(3aS,13S,16aR)-2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-decahydrocyclopenta[15]annulen-1-yl]propyl acetate
C/C/1=C/CC/C(=C\C[C@]2([C@H](C/C=C(\[C@H](CC1)O)/C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C
InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-/t20-,22-,23+,27+/m1/s1
VRGWBRLULZUWAJ-XFFXIZSCSA-N
CSID:4946342, http://www.chemspider.com/Chemical-Structure.4946342.html (accessed 06:40, Jun 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) = 7.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.58 (Adapted Stein & Brown method) Melting Pt (deg C): 244.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-015 (Modified Grain method) Subcooled liquid VP: 4.07E-013 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): 0.001054 log Kow used: 7.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.547E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.84 (KowWin est) Log Kaw used: -4.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8504 Biowin2 (Non-Linear Model) : 0.6972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4422 (weeks-months) Biowin4 (Primary Survey Model) : 3.5185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4038 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9317 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): 5.43E-011 Pa (4.07E-013 mm Hg) Log Koa (Koawin est ): 12.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+004 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 389.3107 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.781 Min Ozone Reaction: OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.099 Min Reaction With Nitrate Radicals May Be Important! 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 : 970.2 Log Koc: 2.987 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec Kb Half-Life at pH 8: 121.782 days Kb Half-Life at pH 7: 3.334 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.661 (BCF = 4583) log Kow used: 7.84 (estimated) Volatilization from Water: Henry LC: 3.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3766 hours (156.9 days) Half-Life from Model Lake : 4.126E+004 hours (1719 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00238 0.154 1000 Water 1.94 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.09e+003 hr
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