- 5 of 5 defined stereocentres
(17alpha)-2,4-Dibromo-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
C[C@]12CC[C@@H]3c4cc(c(c(c4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)Br)O)Br
InChI=1S/C20H22Br2O2/c1-3-20(24)9-7-15-12-4-5-13-14(10-16(21)18(23)17(13)22)11(12)6-8-19(15,20)2/h1,10-12,15,23-24H,4-9H2,2H3/t11-,12+,15-,19-,20-/m0/s1
TVZPJONPQWRVQV-QEIBRJLASA-N
CSID:60444, http://www.chemspider.com/Chemical-Structure.60444.html (accessed 11:31, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.61 (Adapted Stein & Brown method) Melting Pt (deg C): 199.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-011 (Modified Grain method) Subcooled liquid VP: 1.27E-009 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): 0.1591 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.837E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1679 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4059 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4812 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0394 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6510 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 16.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 3.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9266 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.33E+005 Log Koc: 5.124 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 = 3.440 (BCF = 2753) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.903E+008 hours (4.126E+007 days) Half-Life from Model Lake : 1.08E+010 hours (4.501E+008 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.00121 9.52 1000 Water 1.33 4.32e+003 1000 Soil 62 8.64e+003 1000 Sediment 36.7 3.89e+004 0 Persistence Time: 1.25e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight