Try beta.chemspider
- 5 of 5 defined stereocentres
(6aR,7S,9aS,11S,13aS)-5-Hydroxy-6a,7,10,10-tetramethyl-3-oxo-2,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-1H-benzo[8,8a]chromeno[2,3-e]isoindol-11-yl acetate
C[C@H]1CC[C@@H]2[C@]3([C@@]1(Cc4c(cc5c(c4O3)CNC5=O)O)C)CC[C@@H](C2(C)C)OC(=O)C
InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-25(19)24(13,5)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19-,20-,24+,25-/m0/s1
PYXJLZDIRGAZQG-RGXVLITJSA-N
CSID:431758, http://www.chemspider.com/Chemical-Structure.431758.html (accessed 01:39, Apr 24, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.88 (Adapted Stein & Brown method) Melting Pt (deg C): 246.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.0604 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -14.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6789 Biowin2 (Non-Linear Model) : 0.9066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6274 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3880 Biowin6 (MITI Non-Linear Model): 0.0497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2880 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): 4.49E-009 Pa (3.37E-011 mm Hg) Log Koa (Koawin est ): 20.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 668 Octanol/air (Koa) model: 5.97E+007 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 = 236.1146 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.154E+005 Log Koc: 5.062 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 = 3.910 (BCF = 8137) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 9.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.232E+013 hours (5.131E+011 days) Half-Life from Model Lake : 1.344E+014 hours (5.598E+012 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 4.5e-006 1.09 1000 Water 1.21 4.32e+003 1000 Soil 60.8 8.64e+003 1000 Sediment 38 3.89e+004 0 Persistence Time: 1.3e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight