Try beta.chemspider
- 7 of 7 defined stereocentres
Methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-1,2,3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-octadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylate
O=C(OC)[C@]45[C@H](C\3=C\C[C@@H]2[C@]1(CCC(=O)[C@@H]1CC[C@]2([C@]/3(C)CC4)C)C)CC(C)(C)CC5
InChI=1S/C28H42O3/c1-24(2)13-15-28(23(30)31-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29)19(25)9-12-27(22,26)5/h7,19-20,22H,8-17H2,1-6H3/t19-,20-,22+,25-,26+,27+,28-/m0/s1
FDAJEJPIKYXZFX-WSVQCUFFSA-N
CSID:8797733, http://www.chemspider.com/Chemical-Structure.8797733.html (accessed 18:57, May 5, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.23 (Adapted Stein & Brown method) Melting Pt (deg C): 194.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-009 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.007628 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.936E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -4.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1942 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3135 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6717 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4857 Biowin6 (MITI Non-Linear Model): 0.0836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6878 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): 3.25E-005 Pa (2.44E-007 mm Hg) Log Koa (Koawin est ): 10.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0922 Octanol/air (Koa) model: 0.0102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.769 Mackay model : 0.881 Octanol/air (Koa) model: 0.45 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4343 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 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): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.521E+005 Log Koc: 5.742 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.203 (BCF = 1.595e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 1.38E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 878.4 hours (36.6 days) Half-Life from Model Lake : 9756 hours (406.5 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.00641 1.41 1000 Water 1.13 4.32e+003 1000 Soil 43.9 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 9.87e+003 hr
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