- 5 of 5 defined stereocentres
(17beta)-Estra-1(10),2,4-triene-3,17-diol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
VOXZDWNPVJITMN-ZBRFXRBCSA-N
CSID:5554, http://www.chemspider.com/Chemical-Structure.5554.html (accessed 22:11, Nov 28, 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) = 3.94 Log Kow (Exper. database match) = 4.01 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.47 (Adapted Stein & Brown method) Melting Pt (deg C): 152.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-009 (Modified Grain method) MP (exp database): 221.5 deg C Subcooled liquid VP: 2.51E-007 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): 81.97 log Kow used: 4.01 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.6 mg/L (27 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 3.9 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.075 mg/L Wat Sol (Exper. database match) = 3.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 3.90 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-011 atm-m3/mole Group Method: 1.41E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.701E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (exp database) Log Kaw used: -8.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8178 Biowin2 (Non-Linear Model) : 0.6452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4518 (weeks-months) Biowin4 (Primary Survey Model) : 3.3334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2903 Biowin6 (MITI Non-Linear Model): 0.1058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3354 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): 3.35E-005 Pa (2.51E-007 mm Hg) Log Koa (Koawin est ): 12.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0896 Octanol/air (Koa) model: 1.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.764 Mackay model : 0.878 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.7292 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.603E+004 Log Koc: 4.205 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 = 2.388 (BCF = 244.2) log Kow used: 4.01 (expkow database) Volatilization from Water: Henry LC: 1.41E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.853E+008 hours (2.855E+007 days) Half-Life from Model Lake : 7.476E+009 hours (3.115E+008 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.000262 2.09 1000 Water 10.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.64 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight