Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,4aS,4bR,10bS,12aS)-2-Chloro-12a-ethyl-1-(1-propyn-1-yl)-1,4,4a,4b,5,6,10b,11,12,12a-decahydro-1,8-chrysenediol
Cl/C3=C/C[C@H]4[C@H]2[C@@H](c1ccc(O)cc1CC2)CC[C@@]4([C@@]3(C#CC)O)CC
InChI=1S/C23H27ClO2/c1-3-12-23(26)21(24)10-9-20-19-7-5-15-14-16(25)6-8-17(15)18(19)11-13-22(20,23)4-2/h6,8,10,14,18-20,25-26H,4-5,7,9,11,13H2,1-2H3/t18-,19-,20+,22+,23+/m1/s1
IOOFXIUBIBBUKQ-IDNQLYMWSA-N
CSID:8352715, http://www.chemspider.com/Chemical-Structure.8352715.html (accessed 02:10, Jun 1, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.35 (Adapted Stein & Brown method) Melting Pt (deg C): 198.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-011 (Modified Grain method) Subcooled liquid VP: 1.59E-009 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): 0.4977 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Halides Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.334E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -9.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3169 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6887 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0714 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8636 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 15.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.3283 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.165662 E-17 cm3/molecule-sec Half-Life = 6.918 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.391E+005 Log Koc: 5.732 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 = 3.860 (BCF = 7252) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 5.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.905E+008 hours (7.936E+006 days) Half-Life from Model Lake : 2.078E+009 hours (8.658E+007 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.00291 1.56 1000 Water 1.45 4.32e+003 1000 Soil 57.4 8.64e+003 1000 Sediment 41.1 3.89e+004 0 Persistence Time: 1.09e+004 hr
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