Try beta.chemspider
- 7 of 9 defined stereocentres
(3alpha,9xi,14xi,25S)-Furosta-5,20(22)-dien-3,26-diol
CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4[C@H](C3C2)CC=C5[C@@]4(CC[C@H](C5)O)C)C)CC[C@H](C)CO
InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20+,21?,22?,24-,25-,26-,27-/m0/s1
KIDQUNOGEXTBNB-OESQZBNMSA-N
CSID:17466648, http://www.chemspider.com/Chemical-Structure.17466648.html (accessed 00:45, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.45 (Adapted Stein & Brown method) Melting Pt (deg C): 212.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-013 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 0.04757 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1022 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 : 1.96E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.306E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -5.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1524 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1699 (months ) Biowin4 (Primary Survey Model) : 3.1918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2557 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9072 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): 8.33E-009 Pa (6.25E-011 mm Hg) Log Koa (Koawin est ): 10.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 360 Octanol/air (Koa) model: 0.0101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.448 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.5285 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.749 Min Ozone Reaction: OVERALL Ozone Rate Constant = 247.690628 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.662 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 : 8140 Log Koc: 3.911 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 = 3.554 (BCF = 3579) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.96E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6085 hours (253.5 days) Half-Life from Model Lake : 6.655E+004 hours (2773 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00162 0.0991 1000 Water 5.32 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 2.94e+003 hr
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