- 10 of 10 defined stereocentres
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-Dihydroxy-3a-(hydroxymethyl)-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta[a]chrysen-9-one
CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C)CO)O
InChI=1S/C30H46O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8-10,17,19-22,24-25,31-33H,11-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1
LKBSFVITHXLCDA-MEKJSECDSA-N
CSID:553047, http://www.chemspider.com/Chemical-Structure.553047.html (accessed 10:30, Apr 19, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.56 (Adapted Stein & Brown method) Melting Pt (deg C): 243.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-016 (Modified Grain method) Subcooled liquid VP: 1.18E-013 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): 0.1344 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.313E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -8.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0868 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5558 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4445 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1095 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): 1.57E-011 Pa (1.18E-013 mm Hg) Log Koa (Koawin est ): 13.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+005 Octanol/air (Koa) model: 5.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.5262 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 4.865E+004 Log Koc: 4.687 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 = 2.829 (BCF = 674) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 4.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.076E+007 hours (1.282E+006 days) Half-Life from Model Lake : 3.355E+008 hours (1.398E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00893 0.99 1000 Water 5.44 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 10 3.89e+004 0 Persistence Time: 5.05e+003 hr
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