Try beta.chemspider
- 9 of 9 defined stereocentres
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-8-(Acetoxymethyl)-5b,8,11a,13a-tetramethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate
CC(=O)O[C@@H]3C[C@@H]1[C@@]5(C)CCC[C@@](C)(COC(C)=O)[C@@H]5CC[C@@]1(C)[C@@H]4C\C=C2\C(=O)OC[C@@H]2[C@@]34C
InChI=1S/C29H42O6/c1-17(30)34-16-26(3)11-7-12-27(4)21(26)10-13-28(5)22-9-8-19-20(15-33-25(19)32)29(22,6)24(14-23(27)28)35-18(2)31/h8,20-24H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,26-,27-,28-,29+/m0/s1
SLOGIEGONFUYCH-RNEUULLFSA-N
CSID:10480826, http://www.chemspider.com/Chemical-Structure.10480826.html (accessed 03:31, Jul 4, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.17 (Adapted Stein & Brown method) Melting Pt (deg C): 214.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-011 (Modified Grain method) Subcooled liquid VP: 7.51E-009 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): 0.05359 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.603E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -6.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3027 Biowin2 (Non-Linear Model) : 0.8091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6959 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8441 Biowin6 (MITI Non-Linear Model): 0.3166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2731 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): 1E-006 Pa (7.51E-009 mm Hg) Log Koa (Koawin est ): 11.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.2148 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.097 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.06E+006 Log Koc: 6.704 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.097 (BCF = 1251) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 4.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.766E+005 hours (1.152E+004 days) Half-Life from Model Lake : 3.017E+006 hours (1.257E+005 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0146 1.97 1000 Water 4.45 4.32e+003 1000 Soil 77.1 8.64e+003 1000 Sediment 18.5 3.89e+004 0 Persistence Time: 5.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight