- 3 of 3 defined stereocentres
3,4-Dihydroxyestra-1,3,5(10),7-tetraen-17-one
C[C@]12CC[C@@H]3c4ccc(c(c4CC=C3[C@@H]1CCC2=O)O)O
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2,4,6,11,14,19,21H,3,5,7-9H2,1H3/t11-,14+,18+/m1/s1
LCKBCCZEGNYLDE-VZSAFFHGSA-N
CSID:117950, http://www.chemspider.com/Chemical-Structure.117950.html (accessed 21:21, Dec 3, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.59 (Adapted Stein & Brown method) Melting Pt (deg C): 180.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method) Subcooled liquid VP: 5.95E-008 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): 205.2 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.626E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -11.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.4418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2992 (weeks-months) Biowin4 (Primary Survey Model) : 3.2041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2289 Biowin6 (MITI Non-Linear Model): 0.0970 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7163 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): 7.93E-006 Pa (5.95E-008 mm Hg) Log Koa (Koawin est ): 14.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.378 Octanol/air (Koa) model: 109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.9046 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.057E+004 Log Koc: 4.704 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 = 1.507 (BCF = 32.12) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 4.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.408E+010 hours (1.003E+009 days) Half-Life from Model Lake : 2.627E+011 hours (1.095E+010 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 6.13e-006 0.445 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight