Try beta.chemspider
- 9 of 9 defined stereocentres
(2R,5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexanoic acid
O=C(O)[C@H](C)CC[C@@H](C)[C@H]2CC[C@H]1[C@H]3[C@H](CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](O)CC4)C
InChI=1S/C26H42O3/c1-16(5-6-17(2)24(28)29)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,3)23(20)12-14-26(21,22)4/h7,16-17,19-23,27H,5-6,8-15H2,1-4H3,(H,28,29)/t16-,17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
VVAOLEXIZKGWNQ-SHYXNPHQSA-N
CSID:9785839, http://www.chemspider.com/Chemical-Structure.9785839.html (accessed 19:29, May 3, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.99 (Adapted Stein & Brown method) Melting Pt (deg C): 208.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-012 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.02442 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.962E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -7.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4194 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4098 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2172 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9472 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): 4.37E-008 Pa (3.28E-010 mm Hg) Log Koa (Koawin est ): 14.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.6 Octanol/air (Koa) model: 87.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.6521 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.154E+004 Log Koc: 4.618 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 = 1.000 (BCF = 10) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 7.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+006 hours (6.933E+004 days) Half-Life from Model Lake : 1.815E+007 hours (7.564E+005 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0191 1.31 1000 Water 2.12 900 1000 Soil 29.7 1.8e+003 1000 Sediment 68.2 8.1e+003 0 Persistence Time: 3.06e+003 hr
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