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17-[4-(1H-Benzimidazol-2-yl)-2-butanyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CC(CCc1[nH]c2ccccc2n1)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C
InChI=1S/C30H44N2O3/c1-17(8-11-27-31-23-6-4-5-7-24(23)32-27)20-9-10-21-28-22(16-26(35)30(20,21)3)29(2)13-12-19(33)14-18(29)15-25(28)34/h4-7,17-22,25-26,28,33-35H,8-16H2,1-3H3,(H,31,32)
QUUAAKWUPMBTCD-UHFFFAOYSA-N
CSID:434035, http://www.chemspider.com/Chemical-Structure.434035.html (accessed 02:02, Jul 7, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.44 (Adapted Stein & Brown method) Melting Pt (deg C): 302.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-021 (Modified Grain method) Subcooled liquid VP: 5.3E-018 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): 0.03367 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.777E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -10.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6817 Biowin2 (Non-Linear Model) : 0.0345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1177 (months ) Biowin4 (Primary Survey Model) : 3.1671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1155 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8407 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): 7.07E-016 Pa (5.3E-018 mm Hg) Log Koa (Koawin est ): 16.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+009 Octanol/air (Koa) model: 2.56E+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 = 151.0162 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.209E+005 Log Koc: 5.506 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 = 3.313 (BCF = 2058) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 3.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.369E+009 hours (1.404E+008 days) Half-Life from Model Lake : 3.675E+010 hours (1.531E+009 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0295 1.7 1000 Water 7.25 1.44e+003 1000 Soil 58 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 2.53e+003 hr
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