Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl {(2S,3R)-1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxo-4-penten-2-yl}carbamate
CCN(CC)C(=O)[C@](C)([C@@H](C)C(=C)[Si](C)(C)C1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI=1S/C24H40N2O3Si/c1-11-26(12-2)21(27)24(8,25-22(28)29-23(5,6)7)18(3)19(4)30(9,10)20-16-14-13-15-17-20/h13-18H,4,11-12H2,1-3,5-10H3,(H,25,28)/t18-,24-/m0/s1
PFEKJPXRTFPTEK-UUOWRZLLSA-N
CSID:9038257, http://www.chemspider.com/Chemical-Structure.9038257.html (accessed 14:21, Aug 1, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.47 (Adapted Stein & Brown method) Melting Pt (deg C): 187.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.003965 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.232E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -6.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5915 Biowin2 (Non-Linear Model) : 0.2531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7398 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3206 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2514 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6363 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 13.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 4.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.1079 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.457 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.012E+005 Log Koc: 5.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.425 (BCF = 2.66e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 5.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+005 hours (8965 days) Half-Life from Model Lake : 2.348E+006 hours (9.781E+004 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00799 2.6 1000 Water 0.89 4.32e+003 1000 Soil 45.6 8.64e+003 1000 Sediment 53.5 3.89e+004 0 Persistence Time: 1.12e+004 hr
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