- 6 of 6 defined stereocentres
(8S,9S,10R,13R,14S,17R)-3-Methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane]
C[C@]12CCC(=CC1=CC[C@H]3[C@@H]2CC[C@@]4([C@H]3CC[C@]45CO5)C)OC
InChI=1S/C21H30O2/c1-19-9-6-15(22-3)12-14(19)4-5-16-17(19)7-10-20(2)18(16)8-11-21(20)13-23-21/h4,12,16-18H,5-11,13H2,1-3H3/t16-,17-,18-,19-,20+,21-/m0/s1
HECCEGWAJYZYKW-ZWJSTQBLSA-N
CSID:1181886, http://www.chemspider.com/Chemical-Structure.1181886.html (accessed 03:39, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.26 (Adapted Stein & Brown method) Melting Pt (deg C): 134.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-006 (Modified Grain method) Subcooled liquid VP: 0.000118 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): 1.068 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -2.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6487 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8505 (months ) Biowin4 (Primary Survey Model) : 2.9142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1911 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9086 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): 0.0157 Pa (0.000118 mm Hg) Log Koa (Koawin est ): 7.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000191 Octanol/air (Koa) model: 5.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00684 Mackay model : 0.015 Octanol/air (Koa) model: 0.000426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.1081 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.445 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.112503 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 Min Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9041 Log Koc: 3.956 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.188E-002 L/mol-sec Ka Half-Life at pH 7: 2.682 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.885 (BCF = 766.6) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 5.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.97 hours Half-Life from Model Lake : 388.4 hours (16.18 days) Removal In Wastewater Treatment: Total removal: 64.60 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.15 percent Total to Air: 0.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00429 0.131 1000 Water 9.34 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 13.3 1.3e+004 0 Persistence Time: 1.78e+003 hr
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