Try beta.chemspider
- 6 of 6 defined stereocentres
17-Hydroxy-21-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)pregn-4-ene-3,20-dione
Cc1cn(c(=O)[nH]c1=O)CC(=O)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O
InChI=1S/C26H34N2O5/c1-15-13-28(23(32)27-22(15)31)14-21(30)26(33)11-8-20-18-5-4-16-12-17(29)6-9-24(16,2)19(18)7-10-25(20,26)3/h12-13,18-20,33H,4-11,14H2,1-3H3,(H,27,31,32)/t18-,19+,20+,24+,25+,26+/m1/s1
YDADFCILNDYADF-COJLFNMRSA-N
CSID:19984551, http://www.chemspider.com/Chemical-Structure.19984551.html (accessed 16:11, Jun 14, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.73 (Adapted Stein & Brown method) Melting Pt (deg C): 305.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-020 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 4.631 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.700E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -13.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0070 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5133 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6871 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0563 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1519 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): 1.37E-014 Pa (1.03E-016 mm Hg) Log Koa (Koawin est ): 16.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+008 Octanol/air (Koa) model: 5.83E+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 = 125.9740 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 619.4 Log Koc: 2.792 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 = 1.535 (BCF = 34.26) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 8.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+012 hours (6.358E+010 days) Half-Life from Model Lake : 1.665E+013 hours (6.936E+011 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.0213 1.74 1000 Water 10.5 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 0.23 3.89e+004 0 Persistence Time: 3.57e+003 hr
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