Try beta.chemspider
- 8 of 8 defined stereocentres
(3S,4R,5R,10S,13R,14R,17R)-3-Hydroxy-17-[(2S)-1-hydroxy-2-propanyl]-4,10,13,14-tetramethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde (non-preferred name)
O=C[C@@]4([C@H]3[C@](/C2=C(/[C@@]1(CC[C@H]([C@H](C)CO)[C@@]1(C)CC2)C)CC3)(C)CC[C@@H]4O)C
InChI=1S/C25H40O3/c1-16(14-26)17-8-12-25(5)19-6-7-20-22(2,18(19)9-13-24(17,25)4)11-10-21(28)23(20,3)15-27/h15-17,20-21,26,28H,6-14H2,1-5H3/t16-,17-,20-,21+,22-,23-,24-,25+/m1/s1
IMFPTRFAGTZUCB-KGEWIPHDSA-N
CSID:8699749, http://www.chemspider.com/Chemical-Structure.8699749.html (accessed 13:56, May 20, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.18 (Adapted Stein & Brown method) Melting Pt (deg C): 201.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-012 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.03003 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.935E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -6.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4289 Biowin2 (Non-Linear Model) : 0.5035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8342 (months ) Biowin4 (Primary Survey Model) : 3.1289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7562 Biowin6 (MITI Non-Linear Model): 0.3979 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4922 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): 4.53E-008 Pa (3.4E-010 mm Hg) Log Koa (Koawin est ): 12.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.2 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.2826 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 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 : 2190 Log Koc: 3.340 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 = 3.879 (BCF = 7574) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.064E+005 hours (1.693E+004 days) Half-Life from Model Lake : 4.434E+006 hours (1.847E+005 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0119 0.971 1000 Water 3.17 1.44e+003 1000 Soil 38.5 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 3.73e+003 hr
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