- 11 of 12 defined stereocentres
(2beta,3beta,5beta,22R,24R)-2,3,14,20,22,26-Hexahydroxyergost-7-en-6-one
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO
InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
ZJISPMMPECVLMY-CSUDGKPCSA-N
CSID:390408, http://www.chemspider.com/Chemical-Structure.390408.html (accessed 03:05, Nov 29, 2023)
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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.45 (Adapted Stein & Brown method) Melting Pt (deg C): 278.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-019 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 117.4 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9778e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.205E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -12.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4181 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8749 (months ) Biowin4 (Primary Survey Model) : 3.0159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4089 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8015 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): 4.81E-014 Pa (3.61E-016 mm Hg) Log Koa (Koawin est ): 13.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+007 Octanol/air (Koa) model: 18.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5136 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 8.194E+004 Log Koc: 4.913 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: 0.96 (estimated) Volatilization from Water: Henry LC: 2.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.414E+011 hours (1.839E+010 days) Half-Life from Model Lake : 4.815E+012 hours (2.006E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0798 1.43 1000 Water 50 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 797 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight