Try beta.chemspider
- 2 of 2 defined stereocentres
5-[(2R,5S)-5-({[(2-Methyl-2-propanyl)(diphenyl)silyl]oxy}methyl)-2,5-dihydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione
O=C1NC(=O)\C(=C/N1)[C@@H]\2O[C@@H](/C=C/2)CO[Si](c3ccccc3)(c4ccccc4)C(C)(C)C
InChI=1S/C25H28N2O4Si/c1-25(2,3)32(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-17-18-14-15-22(31-18)21-16-26-24(29)27-23(21)28/h4-16,18,22H,17H2,1-3H3,(H2,26,27,28,29)/t18-,22+/m0/s1
JRYBNBAVFLWSAY-PGRDOPGGSA-N
CSID:8964964, http://www.chemspider.com/Chemical-Structure.8964964.html (accessed 14:08, May 10, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.13 (Adapted Stein & Brown method) Melting Pt (deg C): 285.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-015 (Modified Grain method) Subcooled liquid VP: 2.46E-012 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): 0.1421 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Silanes (alkoxy) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.329E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -12.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2589 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0311 (months ) Biowin4 (Primary Survey Model) : 3.0471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3771 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6277 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): 3.28E-010 Pa (2.46E-012 mm Hg) Log Koa (Koawin est ): 17.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15E+003 Octanol/air (Koa) model: 1.12E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.9478 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.223 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.301 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.708E+005 Log Koc: 5.569 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 = 2.933 (BCF = 857.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 2.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.397E+011 hours (1.832E+010 days) Half-Life from Model Lake : 4.797E+012 hours (1.999E+011 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00612 0.849 1000 Water 8.19 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 13.4 1.3e+004 0 Persistence Time: 2.7e+003 hr
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