- 8 of 8 defined stereocentres
(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate
CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C=O)C=O)C)C)(C)C)C
InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1
ADWFEADZGIHPDE-VYGQJASISA-N
CSID:10272826, http://www.chemspider.com/Chemical-Structure.10272826.html (accessed 08:31, Nov 29, 2023)
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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.15 (Adapted Stein & Brown method) Melting Pt (deg C): 200.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-009 (Modified Grain method) Subcooled liquid VP: 1.23E-007 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): 0.02713 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.596E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -7.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5512 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5884 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0830 Biowin6 (MITI Non-Linear Model): 0.6974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2776 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): 1.64E-005 Pa (1.23E-007 mm Hg) Log Koa (Koawin est ): 12.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.183 Octanol/air (Koa) model: 1.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.936 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0056 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec Half-Life = 0.969 Days (at 7E11 mol/cm3) Half-Life = 23.249 Hrs Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.944E+004 Log Koc: 4.596 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 = 3.695 (BCF = 4953) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.623E+005 hours (3.176E+004 days) Half-Life from Model Lake : 8.317E+006 hours (3.465E+005 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0076 2.42 1000 Water 1.93 4.32e+003 1000 Soil 59.1 8.64e+003 1000 Sediment 38.9 3.89e+004 0 Persistence Time: 9.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight