- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3R,5Z,7E,20S)-1,3-Dihydroxy-24-(1-piperidinyl)-9,10-secochola-5,7,10-trien-24-one
C[C@@H](CCC(=O)N1CCCCC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24+,25+,26-,27-,29+/m0/s1
DXWZPQRKPXFQGC-QCUPEZPBSA-N
CSID:8131272, http://www.chemspider.com/Chemical-Structure.8131272.html (accessed 13:49, Mar 29, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.12 (Adapted Stein & Brown method) Melting Pt (deg C): 247.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-016 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.000867 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.681E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -10.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.4358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2458 (months ) Biowin4 (Primary Survey Model) : 3.5012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2332 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6500 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): 3.33E-011 Pa (2.5E-013 mm Hg) Log Koa (Koawin est ): 17.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+004 Octanol/air (Koa) model: 5.36E+004 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 = 333.3997 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.099 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min 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 : 8.352E+004 Log Koc: 4.922 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 = 4.455 (BCF = 2.851e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 2.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.127E+008 hours (2.553E+007 days) Half-Life from Model Lake : 6.684E+009 hours (2.785E+008 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0011 0.106 1000 Water 1.5 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.61e+003 hr
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