Try beta.chemspider
- 2 of 5 defined stereocentres
(3R,10S)-10,17,17-Trimethyl-1,2,4,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxirane]
C[C@]12CC[C@@]3(CC1CCC4C2CCC5=C4CCC5(C)C)CO3
InChI=1S/C21H32O/c1-19(2)9-8-16-15-5-4-14-12-21(13-22-21)11-10-20(14,3)18(15)7-6-17(16)19/h14-15,18H,4-13H2,1-3H3/t14?,15?,18?,20-,21+/m0/s1
YFLXUZAVNAHBJJ-VIAHHDAQSA-N
CSID:17461078, http://www.chemspider.com/Chemical-Structure.17461078.html (accessed 15:33, Apr 30, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.68 (Adapted Stein & Brown method) Melting Pt (deg C): 131.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000239 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): 0.0186 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.379E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -1.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2947 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8901 (months ) Biowin4 (Primary Survey Model) : 2.9441 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2583 Biowin6 (MITI Non-Linear Model): 0.0463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7444 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): 0.0319 Pa (0.000239 mm Hg) Log Koa (Koawin est ): 8.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-005 Octanol/air (Koa) model: 3.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00339 Mackay model : 0.00748 Octanol/air (Koa) model: 0.00256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.5382 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.933 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.102E+004 Log Koc: 4.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.238E-001 L/mol-sec Ka Half-Life at pH 7: 1.774 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.545 (BCF = 3.504e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 0.00121 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.608 hours Half-Life from Model Lake : 173.8 hours (7.242 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.84 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00536 0.438 1000 Water 1.64 1.44e+003 1000 Soil 32.7 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 4.23e+003 hr
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