Try beta.chemspider
- 10 of 10 defined stereocentres
[(1R,3S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-Dihydroxy-3,5b,8,8,13a-pentamethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate
C[C@@H]1O[C@H]([C@H]2C1=CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC[C@]5(C)C)COC(=O)C)C)O)C)O
InChI=1S/C28H44O5/c1-16-18-8-9-20-26(5)13-10-19-25(3,4)11-7-12-28(19,15-32-17(2)29)21(26)14-22(30)27(20,6)23(18)24(31)33-16/h8,16,19-24,30-31H,7,9-15H2,1-6H3/t16-,19-,20-,21-,22+,23+,24+,26-,27+,28+/m0/s1
FENUJOYRHRQVCD-SRXADPPGSA-N
CSID:10235615, http://www.chemspider.com/Chemical-Structure.10235615.html (accessed 20:50, May 8, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.67 (Adapted Stein & Brown method) Melting Pt (deg C): 221.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-013 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.2004 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.388E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -8.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0632 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7842 (months ) Biowin4 (Primary Survey Model) : 3.0475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5629 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4096 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): 1.89E-009 Pa (1.42E-011 mm Hg) Log Koa (Koawin est ): 13.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+003 Octanol/air (Koa) model: 3.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.6838 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 1540 Log Koc: 3.187 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.730 (BCF = 536.8) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 4.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.95E+007 hours (1.229E+006 days) Half-Life from Model Lake : 3.218E+008 hours (1.341E+007 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0118 0.455 1000 Water 12 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 10.5 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight