Try beta.chemspider
- 2 of 3 defined stereocentres
{(3R,4R)-3-Methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl}(phenyl)methanone
O=C(c1ccccc1)C3(c2ccccc2)C[C@@H](C)[C@H](C[Si](CC)(CC)CC)C3
InChI=1S/C26H36OSi/c1-5-28(6-2,7-3)20-23-19-26(18-21(23)4,24-16-12-9-13-17-24)25(27)22-14-10-8-11-15-22/h8-17,21,23H,5-7,18-20H2,1-4H3/t21-,23+,26?/m1/s1
YDFNYBRCIMFSAR-KCMCBEJSSA-N
CSID:8962043, http://www.chemspider.com/Chemical-Structure.8962043.html (accessed 21:23, Apr 23, 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) = 9.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.75 (Adapted Stein & Brown method) Melting Pt (deg C): 172.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 3.757e-005 log Kow used: 9.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9536e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.448E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.32 (KowWin est) Log Kaw used: -3.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6397 Biowin2 (Non-Linear Model) : 0.2414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1409 (months ) Biowin4 (Primary Survey Model) : 3.1153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0752 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7834 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): 7.89E-005 Pa (5.92E-007 mm Hg) Log Koa (Koawin est ): 12.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.038 Octanol/air (Koa) model: 0.935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0120 E-12 cm3/molecule-sec Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.576E+006 Log Koc: 6.553 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 = 0.796 (BCF = 6.25) log Kow used: 9.32 (estimated) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 88.6 hours (3.692 days) Half-Life from Model Lake : 1133 hours (47.2 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0768 12.2 1000 Water 1.33 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 5.04e+003 hr
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