Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3R,5Z,7E)-1,3-Dihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C
InChI=1S/C29H46O4/c1-19(2)8-6-9-20(3)26-13-14-27-23(10-7-15-29(26,27)18-33-22(5)30)11-12-24-16-25(31)17-28(32)21(24)4/h11-12,19-20,25-28,31-32H,4,6-10,13-18H2,1-3,5H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29+/m1/s1
PXVFRWYXTUOPCC-JORAJEIRSA-N
CSID:7826457, http://www.chemspider.com/Chemical-Structure.7826457.html (accessed 04:54, 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) = 8.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.11 (Adapted Stein & Brown method) Melting Pt (deg C): 226.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-014 (Modified Grain method) Subcooled liquid VP: 6.58E-012 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): 5.415e-005 log Kow used: 8.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.038E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.65 (KowWin est) Log Kaw used: -6.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8369 Biowin2 (Non-Linear Model) : 0.7479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4336 (weeks-months) Biowin4 (Primary Survey Model) : 3.5204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3918 Biowin6 (MITI Non-Linear Model): 0.0468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5832 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): 8.77E-010 Pa (6.58E-012 mm Hg) Log Koa (Koawin est ): 14.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+003 Octanol/air (Koa) model: 134 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 = 308.0711 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.998 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 : 3.886E+004 Log Koc: 4.590 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.553 (BCF = 357.5) log Kow used: 8.65 (estimated) Volatilization from Water: Henry LC: 2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.27E+004 hours (2612 days) Half-Life from Model Lake : 6.842E+005 hours (2.851E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00165 0.107 1000 Water 1.91 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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