Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1S,3R,5Z,7E,25S)-9,10-Secocholesta-5,7,10-triene-1,3,25,26-tetrol
C[C@H](CCC[C@@](C)(CO)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI=1S/C27H44O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
LUMQIGNPUDCMLN-SEZLTJOTSA-N
CSID:4446847, http://www.chemspider.com/Chemical-Structure.4446847.html (accessed 20:59, Apr 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.87 (Adapted Stein & Brown method) Melting Pt (deg C): 237.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-015 (Modified Grain method) Subcooled liquid VP: 3.14E-013 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): 0.01095 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.214E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2987 (weeks-months) Biowin4 (Primary Survey Model) : 3.3050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4045 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7111 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): 4.19E-011 Pa (3.14E-013 mm Hg) Log Koa (Koawin est ): 12.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+004 Octanol/air (Koa) model: 0.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.8088 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.080 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 : 2.148E+005 Log Koc: 5.332 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 = 4.027 (BCF = 1.065e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+005 hours (4531 days) Half-Life from Model Lake : 1.186E+006 hours (4.943E+004 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.00198 0.107 1000 Water 3.56 900 1000 Soil 33.7 1.8e+003 1000 Sediment 62.8 8.1e+003 0 Persistence Time: 2.58e+003 hr
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