- 9 of 11 defined stereocentres
(9alpha,11beta,15beta,20xi)-Hetisan-11,15-diol
C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O
InChI=1S/C20H27NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-17,22-23H,1,3-8H2,2H3/t10-,11-,12+,13+,14-,15+,16?,17-,18+,19+,20?/m1/s1
SYQIMSBCRURKCZ-FUUSBGSBSA-N
CSID:140771, http://www.chemspider.com/Chemical-Structure.140771.html (accessed 06:06, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.37 (Adapted Stein & Brown method) Melting Pt (deg C): 167.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 5.74E-008 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): 132.4 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.981E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -9.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1587 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9353 (months ) Biowin4 (Primary Survey Model) : 2.9061 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4506 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6070 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): 7.65E-006 Pa (5.74E-008 mm Hg) Log Koa (Koawin est ): 12.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.392 Octanol/air (Koa) model: 0.857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.6581 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1105 Log Koc: 3.043 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 = 1.912 (BCF = 81.57) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.026E+007 hours (2.511E+006 days) Half-Life from Model Lake : 6.574E+008 hours (2.739E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00154 1.81 1000 Water 9.58 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.625 1.3e+004 0 Persistence Time: 2.74e+003 hr
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