Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14R,17R)-3-Methoxy-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
O=C5O[C@@]2([C@]1(CC[C@H]4[C@H]([C@H]1CC2)C\C=C3\C=C(\OC)CC[C@@]34C)C)CC5
InChI=1S/C23H32O3/c1-21-10-6-16(25-3)14-15(21)4-5-17-18(21)7-11-22(2)19(17)8-12-23(22)13-9-20(24)26-23/h4,14,17-19H,5-13H2,1-3H3/t17-,18+,19-,21+,22+,23-/m1/s1
OKMHWOWJDRPCCT-OYGDUULSSA-N
CSID:5429296, http://www.chemspider.com/Chemical-Structure.5429296.html (accessed 05:39, Jun 18, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.77 (Adapted Stein & Brown method) Melting Pt (deg C): 179.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-008 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 0.03457 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085956 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 : 4.40E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.103E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -2.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1471 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9065 (months ) Biowin4 (Primary Survey Model) : 3.0923 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4281 Biowin6 (MITI Non-Linear Model): 0.0851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5995 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): 8.35E-005 Pa (6.26E-007 mm Hg) Log Koa (Koawin est ): 8.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0359 Octanol/air (Koa) model: 0.000176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.565 Mackay model : 0.742 Octanol/air (Koa) model: 0.0139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.1725 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.501 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): 0.653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.495E+004 Log Koc: 4.653 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 = 4.001 (BCF = 1.002e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 4.4E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.05 hours (1.127 days) Half-Life from Model Lake : 453.4 hours (18.89 days) Removal In Wastewater Treatment: Total removal: 92.58 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00178 0.131 1000 Water 2.64 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 60.3 1.3e+004 0 Persistence Time: 3.75e+003 hr
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