Try beta.chemspider
- 9 of 9 defined stereocentres
(6beta,17alpha,22R)-6,14,17,20-Tetrahydroxy-22,26-epoxyergosta-2,4,24-triene-1,26-dione
CC=1C[C@@H](OC(=O)C=1C)[C@@](O)(C)[C@]4(O)CC[C@@]3(O)[C@@H]5C[C@@H](O)\C2=C\C=C/C(=O)[C@]2(C)[C@H]5CC[C@@]34C
InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
IBJZGHYOMSKIJB-TWLFGGHSSA-N
CSID:9267270, http://www.chemspider.com/Chemical-Structure.9267270.html (accessed 17:48, Jul 27, 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) = 0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.23 (Adapted Stein & Brown method) Melting Pt (deg C): 280.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-019 (Modified Grain method) Subcooled liquid VP: 2.47E-016 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): 368.3 log Kow used: 0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6526.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.450E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.44 (KowWin est) Log Kaw used: -13.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0640 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3409 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7147 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4139 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1031 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): 3.29E-014 Pa (2.47E-016 mm Hg) Log Koa (Koawin est ): 14.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+007 Octanol/air (Koa) model: 26.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.9818 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.737 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.324371 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.947 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 : 4116 Log Koc: 3.614 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: 0.44 (estimated) Volatilization from Water: Henry LC: 6.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.097E+012 hours (8.736E+010 days) Half-Life from Model Lake : 2.287E+013 hours (9.53E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0166 0.335 1000 Water 57.9 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 952 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight