Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(1S,4S,7S,9beta,23E)-7,25-Dimethoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-1-ol
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)C)C
InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1
OJXKMMLNVLFMJM-QTACYZFBSA-N
CSID:17238938, http://www.chemspider.com/Chemical-Structure.17238938.html (accessed 07:55, May 10, 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) = 8.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.89 (Adapted Stein & Brown method) Melting Pt (deg C): 210.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-012 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 0.0002764 log Kow used: 8.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.697E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.21 (KowWin est) Log Kaw used: -5.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9398 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4882 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0319 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8958 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): 3.56E-008 Pa (2.67E-010 mm Hg) Log Koa (Koawin est ): 13.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.3 Octanol/air (Koa) model: 20.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2836 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 199.8836 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.502E+005 Log Koc: 5.177 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 = 3.158 (BCF = 1438) log Kow used: 8.21 (estimated) Volatilization from Water: Henry LC: 4.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.743E+004 hours (1143 days) Half-Life from Model Lake : 2.994E+005 hours (1.248E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00408 0.963 1000 Water 0.749 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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