Try beta.chemspider
- 10 of 10 defined stereocentres
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
C[C@H](CC[C]=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C24H39O3/c1-15(5-4-12-25)19-8-9-20-18-7-6-16-13-17(26)10-11-23(16,2)21(18)14-22(27)24(19,20)3/h15-22,26-27H,4-11,13-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
XTAGWRARAPOUKB-GOZZBPKESA-N
CSID:19080069, http://www.chemspider.com/Chemical-Structure.19080069.html (accessed 13:19, Jun 16, 2024)
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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.81 (Adapted Stein & Brown method) Melting Pt (deg C): 190.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-011 (Modified Grain method) Subcooled liquid VP: 6.69E-010 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): 0.3379 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-009 atm-m3/mole Group Method: 3.30E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.804E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -7.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8025 Biowin2 (Non-Linear Model) : 0.9742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2850 (weeks-months) Biowin4 (Primary Survey Model) : 3.4531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7550 Biowin6 (MITI Non-Linear Model): 0.2704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4808 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): 8.92E-008 Pa (6.69E-010 mm Hg) Log Koa (Koawin est ): 11.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.6 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1021 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1587 Log Koc: 3.201 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 = 2.998 (BCF = 995.6) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 1.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.492E+005 hours (2.705E+004 days) Half-Life from Model Lake : 7.083E+006 hours (2.951E+005 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0968 3.37 1000 Water 12.6 900 1000 Soil 68.8 1.8e+003 1000 Sediment 18.5 8.1e+003 0 Persistence Time: 1.4e+003 hr
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