Try beta.chemspider
- 8 of 8 defined stereocentres
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-Hydroxy-3,7-octadiyn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(C#CCCC#C)O)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI=1S/C27H38O2/c1-5-6-7-8-15-27(4,29)24-12-11-22-21-10-9-19-18-20(28)13-16-25(19,2)23(21)14-17-26(22,24)3/h1,9,20-24,28-29H,6-7,10-14,16-18H2,2-4H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
MUZPJQUWDXQPLR-APGJSSKUSA-N
CSID:119576, http://www.chemspider.com/Chemical-Structure.119576.html (accessed 17:47, Apr 25, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.92 (Adapted Stein & Brown method) Melting Pt (deg C): 204.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-012 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.01584 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.375E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -5.715 (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) : 0.1666 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8508 (months ) Biowin4 (Primary Survey Model) : 2.9476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2285 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0570 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): 2.99E-008 Pa (2.24E-010 mm Hg) Log Koa (Koawin est ): 11.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.0287 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.399750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.717 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 : 7.595E+004 Log Koc: 4.881 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 = 4.096 (BCF = 1.249e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 4.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+004 hours (1027 days) Half-Life from Model Lake : 2.69E+005 hours (1.121E+004 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0122 1.12 1000 Water 2.39 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 4.12e+003 hr
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