Try beta.chemspider
- 9 of 10 defined stereocentres
(3beta,9beta)-24-(Methoxymethyl)-9,19-cyclolanostane-3,24-diol
C[C@H](CCC(COC)(C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI=1S/C32H56O3/c1-21(2)32(34,20-35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(33)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1
BGKDKAMMXBHXAE-YGBPDJJZSA-N
CSID:9816404, http://www.chemspider.com/Chemical-Structure.9816404.html (accessed 22:10, Jul 5, 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) = 9.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.11 (Adapted Stein & Brown method) Melting Pt (deg C): 214.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-013 (Modified Grain method) Subcooled liquid VP: 4.79E-011 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): 1.088e-005 log Kow used: 9.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00041826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-008 atm-m3/mole Group Method: 4.45E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.749E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.24 (KowWin est) Log Kaw used: -5.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7774 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9976 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3416 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1038 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1064 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): 6.39E-009 Pa (4.79E-011 mm Hg) Log Koa (Koawin est ): 14.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 470 Octanol/air (Koa) model: 110 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 = 62.9014 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.041 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.029E+004 Log Koc: 4.956 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 = 1.743 (BCF = 55.32) log Kow used: 9.24 (estimated) Volatilization from Water: Henry LC: 9.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.371E+004 hours (571.4 days) Half-Life from Model Lake : 1.498E+005 hours (6242 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0141 4.08 1000 Water 0.721 4.32e+003 1000 Soil 41.7 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.12e+004 hr
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