Try beta.chemspider
- 10 of 10 defined stereocentres
(3alpha,5alpha,14beta,25R)-Furost-20(22)-en-3,26-diol
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@H]3C2)CC[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)CC[C@@H](C)CO
InChI=1S/C27H44O3/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/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20-,21+,22-,24+,25+,26+,27+/m1/s1
IQDKIMJGXXRZGR-FNOKOHIJSA-N
CSID:1397995, http://www.chemspider.com/Chemical-Structure.1397995.html (accessed 15:07, May 21, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.56 (Adapted Stein & Brown method) Melting Pt (deg C): 210.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-013 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 0.03907 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0333 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 : 1.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -5.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1514 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1655 (months ) Biowin4 (Primary Survey Model) : 3.1889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2757 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9142 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): 1.11E-008 Pa (8.31E-011 mm Hg) Log Koa (Koawin est ): 10.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 271 Octanol/air (Koa) model: 0.0129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.509 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.1801 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 240.296875 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.867 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 = 3.619 (BCF = 4164) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 1.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6325 hours (263.6 days) Half-Life from Model Lake : 6.917E+004 hours (2882 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.00163 0.105 1000 Water 4.78 1.44e+003 1000 Soil 44.9 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 3.09e+003 hr
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