Try beta.chemspider
- 11 of 11 defined stereocentres
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-Trihydroxy-10,13-dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one ( non-preferred name)
C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@]4(C3=CC(=O)[C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)C
InChI=1S/C29H46O4/c1-17(21-14-19(21)3)6-7-18(2)22-8-9-23-24-15-25(31)29(33)16-20(30)10-11-27(29,5)28(24,32)13-12-26(22,23)4/h15,17-23,30,32-33H,6-14,16H2,1-5H3/t17-,18-,19-,20+,21+,22-,23+,26-,27-,28-,29+/m1/s1
DJTPDRQBXVXHCC-PKLUILQISA-N
CSID:17257401, http://www.chemspider.com/Chemical-Structure.17257401.html (accessed 01:38, Apr 27, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.64 (Adapted Stein & Brown method) Melting Pt (deg C): 232.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-015 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.002376 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -5.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0410 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4745 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6794 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1227 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2739 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): 9.2E-011 Pa (6.9E-013 mm Hg) Log Koa (Koawin est ): 11.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E+004 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6769 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 3.238E+004 Log Koc: 4.510 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 = 4.478 (BCF = 3.003e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8306 hours (346.1 days) Half-Life from Model Lake : 9.079E+004 hours (3783 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00823 2 1000 Water 0.913 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.7 3.89e+004 0 Persistence Time: 1.05e+004 hr
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