Try beta.chemspider
- 4 of 6 defined stereocentres
(8R,10R,13S,17R)-10,13-Dimethyl-17-[(trimethylsilyl)oxy]-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-17-carbonitrile
C[C@]12CCC3(CC1=CC[C@@H]4C2CC[C@]5(C4CC[C@@]5(C#N)O[Si](C)(C)C)C)OCCO3
InChI=1S/C25H39NO3Si/c1-22-12-13-25(27-14-15-28-25)16-18(22)6-7-19-20(22)8-10-23(2)21(19)9-11-24(23,17-26)29-30(3,4)5/h6,19-21H,7-16H2,1-5H3/t19-,20?,21?,22+,23+,24+/m1/s1
RWJNBTHURCCYMN-GXXADODDSA-N
CSID:17465293, http://www.chemspider.com/Chemical-Structure.17465293.html (accessed 01:20, Jul 6, 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) = 7.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.82 (Adapted Stein & Brown method) Melting Pt (deg C): 196.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 0.0005959 log Kow used: 7.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.64E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.941E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.33 (KowWin est) Log Kaw used: -2.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5805 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3014 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5294 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0218 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5685 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 9.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 0.106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3395 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.11E+004 Log Koc: 4.852 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 = 4.356 (BCF = 2.27e+004) log Kow used: 7.33 (estimated) Volatilization from Water: Henry LC: 8.64E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.16 hours Half-Life from Model Lake : 350.1 hours (14.59 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00574 1.34 1000 Water 0.783 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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