- 8 of 9 defined stereocentres
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-(tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dimethyl-4-hexen-1-one
CC(=C(C)CCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC5CCCCO5)C)C)C
InChI=1S/C32H52O3/c1-21(2)22(3)9-14-29(33)28-13-12-26-25-11-10-23-20-24(35-30-8-6-7-19-34-30)15-17-31(23,4)27(25)16-18-32(26,28)5/h23-28,30H,6-20H2,1-5H3/t23-,24-,25-,26-,27-,28+,30?,31-,32-/m0/s1
PDQVGMBTBSWHHS-MMJHSARJSA-N
CSID:116751, http://www.chemspider.com/Chemical-Structure.116751.html (accessed 04:07, Apr 20, 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) = 8.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.04 (Adapted Stein & Brown method) Melting Pt (deg C): 215.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-010 (Modified Grain method) Subcooled liquid VP: 4.13E-008 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): 4.533e-005 log Kow used: 8.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-007 atm-m3/mole Group Method: 1.94E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.389E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.54 (KowWin est) Log Kaw used: -5.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5390 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6638 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3687 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): 5.51E-006 Pa (4.13E-008 mm Hg) Log Koa (Koawin est ): 13.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.545 Octanol/air (Koa) model: 11.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.9514 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.462E+005 Log Koc: 5.737 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 = 2.696 (BCF = 496.1) log Kow used: 8.54 (estimated) Volatilization from Water: Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7008 hours (292 days) Half-Life from Model Lake : 7.664E+004 hours (3193 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00088 0.197 1000 Water 0.753 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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