Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-3-Ethoxy-10,13-dimethyl-1,2,3',4',7,8,9,10,11,12,13,14,15,16-tetradecahydro-5'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-one
CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1
PFOMZLRVGKNKCE-PXFMPXEPSA-N
CSID:92417, http://www.chemspider.com/Chemical-Structure.92417.html (accessed 02:37, Apr 27, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.37 (Adapted Stein & Brown method) Melting Pt (deg C): 186.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-009 (Modified Grain method) Subcooled liquid VP: 3.22E-007 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): 0.01081 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.945E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -2.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1538 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8755 (months ) Biowin4 (Primary Survey Model) : 3.0720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4358 Biowin6 (MITI Non-Linear Model): 0.0871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5735 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): 4.29E-005 Pa (3.22E-007 mm Hg) Log Koa (Koawin est ): 9.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0699 Octanol/air (Koa) model: 0.000409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.0317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 363.5163 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.185 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): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.291E+004 Log Koc: 4.919 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 = 4.379 (BCF = 2.395e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 5.84E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.26 hours Half-Life from Model Lake : 393.4 hours (16.39 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00151 0.131 1000 Water 1.83 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 65.7 1.3e+004 0 Persistence Time: 4.29e+003 hr
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