Try beta.chemspider
- Double-bond stereo
(16Z)-16-[(5-Methyl-2-furyl)methylene]androst-5-ene-3,17-diol
Cc1ccc(o1)/C=C\2/CC3C4CC=C5CC(CCC5(C4CCC3(C2O)C)C)O
InChI=1S/C25H34O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-23,26-27H,7-11,13-14H2,1-3H3/b16-12-
MFWNSDZRXMNLKW-VBKFSLOCSA-N
CSID:4454820, http://www.chemspider.com/Chemical-Structure.4454820.html (accessed 04:33, Apr 26, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.38 (Adapted Stein & Brown method) Melting Pt (deg C): 204.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-012 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 0.03919 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.519E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -5.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5697 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1746 (months ) Biowin4 (Primary Survey Model) : 3.1793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3030 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0785 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): 2.89E-008 Pa (2.17E-010 mm Hg) Log Koa (Koawin est ): 11.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 104 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.7859 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.021 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min 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 : 4.587E+004 Log Koc: 4.662 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 = 3.809 (BCF = 6438) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 3.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.138E+004 hours (1307 days) Half-Life from Model Lake : 3.424E+005 hours (1.427E+004 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00286 0.213 1000 Water 3.55 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 3.54e+003 hr
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