Try beta.chemspider
- Double-bond stereo
- 11 of 12 defined stereocentres
(3beta,5alpha,6alpha,7beta,14beta,22E,24xi)-3,6,7,28-Tetrahydroxyergost-22-en-15-one
O=C4[C@@H]3[C@H]2[C@@H]([C@@]1([C@H](C[C@@H](O)CC1)[C@@H](O)[C@@H]2O)C)CC[C@@]3([C@H](C4)[C@@H](/C=C/C(C(C)C)CO)C)C
InChI=1S/C28H46O5/c1-15(2)17(14-29)7-6-16(3)20-13-22(31)24-23-19(9-11-28(20,24)5)27(4)10-8-18(30)12-21(27)25(32)26(23)33/h6-7,15-21,23-26,29-30,32-33H,8-14H2,1-5H3/b7-6+/t16-,17?,18+,19+,20-,21-,23-,24-,25-,26-,27-,28-/m1/s1
HPXDXYOFJIABKU-XVKBNNFRSA-N
CSID:9060339, http://www.chemspider.com/Chemical-Structure.9060339.html (accessed 05:04, Apr 30, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.92 (Adapted Stein & Brown method) Melting Pt (deg C): 252.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-017 (Modified Grain method) Subcooled liquid VP: 2.61E-014 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): 4.636 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1309.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.135E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -9.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8012 Biowin2 (Non-Linear Model) : 0.0479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3699 (weeks-months) Biowin4 (Primary Survey Model) : 3.3689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3630 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1142 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): 3.48E-012 Pa (2.61E-014 mm Hg) Log Koa (Koawin est ): 12.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+005 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3606 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 142.9606 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 3.571E+004 Log Koc: 4.553 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 = 1.488 (BCF = 30.77) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.588E+008 hours (1.495E+007 days) Half-Life from Model Lake : 3.914E+009 hours (1.631E+008 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.0441 1 1000 Water 19.9 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.32 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight