Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(11beta,17alpha,20E)-21-Iodo-11-methoxy-19-norpregna-1,3,5(10),20-tetraene-3,17-diol
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(/C=C/I)O)CCC4=C3C=CC(=C4)O)OC
InChI=1S/C21H27IO3/c1-20-12-18(25-2)19-15-6-4-14(23)11-13(15)3-5-16(19)17(20)7-8-21(20,24)9-10-22/h4,6,9-11,16-19,23-24H,3,5,7-8,12H2,1-2H3/b10-9+/t16-,17-,18-,19+,20-,21+/m0/s1
OODBRCOEGXETBA-JBCZNIOISA-N
CSID:8519388, http://www.chemspider.com/Chemical-Structure.8519388.html (accessed 00:20, May 10, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.58 (Adapted Stein & Brown method) Melting Pt (deg C): 205.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-012 (Modified Grain method) Subcooled liquid VP: 5.13E-010 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): 2.062 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.809E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -11.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0412 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3500 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1662 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): 6.84E-008 Pa (5.13E-010 mm Hg) Log Koa (Koawin est ): 16.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.9 Octanol/air (Koa) model: 3.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.0285 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.0045 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec [Trans-] Half-Life = 93.551 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 46.775 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.528E+004 Log Koc: 4.184 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 = 2.836 (BCF = 685.1) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 7.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+010 hours (7.397E+008 days) Half-Life from Model Lake : 1.937E+011 hours (8.069E+009 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000254 1.71 1000 Water 3.51 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.63 3.89e+004 0 Persistence Time: 8.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight