- 8 of 9 defined stereocentres
(6beta,24xi)-24-Hydroperoxy-6-hydroxystigmasta-4,28-dien-3-one
C[C@H](CCC(C=C)(C(C)C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C
InChI=1S/C29H46O4/c1-7-29(33-32,18(2)3)15-10-19(4)22-8-9-23-21-17-26(31)25-16-20(30)11-13-28(25,6)24(21)12-14-27(22,23)5/h7,16,18-19,21-24,26,31-32H,1,8-15,17H2,2-6H3/t19-,21+,22-,23+,24+,26-,27-,28-,29?/m1/s1
RBCZOQQEGCYPRX-BUXLKERGSA-N
CSID:8846942, http://www.chemspider.com/Chemical-Structure.8846942.html (accessed 08:39, Apr 19, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.30 (Adapted Stein & Brown method) Melting Pt (deg C): 223.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-013 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 0.01303 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -9.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1429 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6867 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0539 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0403 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): 4.48E-009 Pa (3.36E-011 mm Hg) Log Koa (Koawin est ): 16.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 670 Octanol/air (Koa) model: 4.18E+003 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 = 149.2163 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 1.284E+006 Log Koc: 6.108 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 = 4.271 (BCF = 1.867e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 4.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.029E+008 hours (1.262E+007 days) Half-Life from Model Lake : 3.304E+009 hours (1.377E+008 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.00664 1.59 1000 Water 1.05 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 1.02e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight