- 3 of 3 defined stereocentres
(2R,4aS,10aR)-4a-Benzyl-2-(1-propyn-1-yl)-1,2,3,4,4a,9,10,10a-octahydro-2,7-phenanthrenediol
CC#C[C@]1(CC[C@@]2([C@@H](C1)CCC3=C2C=CC(=C3)O)CC4=CC=CC=C4)O
InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1
WDSPVCXWXOIFRA-HUVFLSCGSA-N
CSID:7995363, http://www.chemspider.com/Chemical-Structure.7995363.html (accessed 09:37, Apr 19, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.88 (Adapted Stein & Brown method) Melting Pt (deg C): 202.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 8.79E-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): 0.822 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.544E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -10.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5680 Biowin2 (Non-Linear Model) : 0.1831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9380 (months ) Biowin4 (Primary Survey Model) : 2.9485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0730 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0607 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): 1.17E-007 Pa (8.79E-010 mm Hg) Log Koa (Koawin est ): 16.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 9.98E+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 = 149.0741 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 5.952E+005 Log Koc: 5.775 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 = 3.798 (BCF = 6278) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 4.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+009 hours (1.092E+008 days) Half-Life from Model Lake : 2.858E+010 hours (1.191E+009 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.00144 1.72 1000 Water 2.88 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 44.8 1.3e+004 0 Persistence Time: 4.82e+003 hr
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