Try beta.chemspider
- 9 of 9 defined stereocentres
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-Ethyl-7-methyl-6-methylene-2-octanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C(C)C
InChI=1S/C31H52O/c1-8-23(22(5)20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29,32H,5,8-11,13-19H2,1-4,6-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
ALRMQDKADQHRGT-BARFHZGGSA-N
CSID:4591005, http://www.chemspider.com/Chemical-Structure.4591005.html (accessed 11:07, Apr 26, 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) = 10.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.15 (Adapted Stein & Brown method) Melting Pt (deg C): 181.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-011 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 5.4e-006 log Kow used: 10.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3325e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.360E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.55 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3286 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9609 (months ) Biowin4 (Primary Survey Model) : 3.0344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0654 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5801 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 12.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 0.467 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.2580 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+007 Log Koc: 7.140 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 = 0.500 (BCF = 3.162) log Kow used: 10.55 (estimated) Volatilization from Water: Henry LC: 0.000457 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.832 hours Half-Life from Model Lake : 228.8 hours (9.531 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00431 0.432 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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