Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,4aS,4bR,10bS,12aS)-2-Chloro-12a-ethyl-1-ethynyl-8-methoxy-1,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-chrysenol
Cl/C3=C/C[C@H]4[C@H]2[C@@H](c1ccc(OC)cc1CC2)CC[C@@]4([C@@]3(C#C)O)CC
InChI=1S/C23H27ClO2/c1-4-22-13-12-18-17-9-7-16(26-3)14-15(17)6-8-19(18)20(22)10-11-21(24)23(22,25)5-2/h2,7,9,11,14,18-20,25H,4,6,8,10,12-13H2,1,3H3/t18-,19-,20+,22+,23+/m1/s1
KIGKYBPNZJBNPN-IDNQLYMWSA-N
CSID:9637706, http://www.chemspider.com/Chemical-Structure.9637706.html (accessed 18:18, Jun 11, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.23 (Adapted Stein & Brown method) Melting Pt (deg C): 185.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.1274 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.351E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -6.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3330 Biowin2 (Non-Linear Model) : 0.0154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5742 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0596 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7663 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 12.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 1.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5280 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.165662 E-17 cm3/molecule-sec Half-Life = 6.918 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.285E+005 Log Koc: 5.109 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 = 3.871 (BCF = 7432) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 5.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.242E+005 hours (9341 days) Half-Life from Model Lake : 2.446E+006 hours (1.019E+005 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.0108 2.33 1000 Water 1.65 4.32e+003 1000 Soil 50.1 8.64e+003 1000 Sediment 48.2 3.89e+004 0 Persistence Time: 9.02e+003 hr
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