Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3alpha,10alpha,13alpha,14beta,16E,17beta)-16-(4-Methoxybenzylidene)androst-5-ene-3,17-diol
C[C@@]12CC[C@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3C/C(=C\c5ccc(cc5)OC)/[C@@H]4O)C)O
InChI=1S/C27H36O3/c1-26-12-10-20(28)16-19(26)6-9-22-23(26)11-13-27(2)24(22)15-18(25(27)29)14-17-4-7-21(30-3)8-5-17/h4-8,14,20,22-25,28-29H,9-13,15-16H2,1-3H3/b18-14+/t20-,22-,23+,24-,25+,26-,27-/m1/s1
MDGYGSZQYJUTBN-KQQIUTRHSA-N
CSID:10068842, http://www.chemspider.com/Chemical-Structure.10068842.html (accessed 18:17, Apr 25, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.59 (Adapted Stein & Brown method) Melting Pt (deg C): 219.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-011 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): 0.0196 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74004 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 : 1.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.745E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -7.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6345 Biowin2 (Non-Linear Model) : 0.1473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1338 (months ) Biowin4 (Primary Survey Model) : 3.2874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3961 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7992 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): 2.75E-009 Pa (2.06E-011 mm Hg) Log Koa (Koawin est ): 13.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2947 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs 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 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 : 3.719E+004 Log Koc: 4.570 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 = 3.935 (BCF = 8609) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 1.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.038E+005 hours (2.516E+004 days) Half-Life from Model Lake : 6.587E+006 hours (2.745E+005 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.228 1000 Water 2.97 1.44e+003 1000 Soil 36.9 2.88e+003 1000 Sediment 60.2 1.3e+004 0 Persistence Time: 3.79e+003 hr
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