Try beta.chemspider
- 5 of 9 defined stereocentres
(3beta,5alpha,8xi,9xi,14xi)-3-(Tetrahydro-2H-pyran-2-yloxy)cholesta-20,24-diene
CC(=CCCC(=C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC5CCCCO5)C)C)C
InChI=1S/C32H52O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(34-30-11-6-7-20-33-30)16-18-31(24,4)29(26)17-19-32(27,28)5/h9,24-30H,3,6-8,10-21H2,1-2,4-5H3/t24-,25-,26?,27+,28?,29?,30?,31-,32+/m0/s1
NPWRWCGQPFJMES-LHMUKULBSA-N
CSID:169528, http://www.chemspider.com/Chemical-Structure.169528.html (accessed 00:55, Apr 25, 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) = 10.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.51 (Adapted Stein & Brown method) Melting Pt (deg C): 194.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-009 (Modified Grain method) Subcooled liquid VP: 1.53E-007 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): 1.331e-006 log Kow used: 10.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.172E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.46 (KowWin est) Log Kaw used: -1.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5382 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7217 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0817 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1178 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): 2.04E-005 Pa (1.53E-007 mm Hg) Log Koa (Koawin est ): 12.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.147 Octanol/air (Koa) model: 0.482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.4153 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.844E+006 Log Koc: 6.767 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 = 0.500 (BCF = 3.162) log Kow used: 10.46 (estimated) Volatilization from Water: Henry LC: 0.000359 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.74 hours Half-Life from Model Lake : 244.2 hours (10.17 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00182 0.413 1000 Water 0.748 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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