Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl {(1E,2R)-1-[(2S)-2-{[isopropoxy(dimethyl)silyl]methyl}cyclopentylidene]-3-[(2-methyl-2-propanyl)oxy]-2-propanyl}carbamate
O=C(OC(C)(C)C)N[C@H](/C=C1/[C@@H](C[Si](OC(C)C)(C)C)CCC1)COC(C)(C)C
InChI=1S/C23H45NO4Si/c1-17(2)28-29(9,10)16-19-13-11-12-18(19)14-20(15-26-22(3,4)5)24-21(25)27-23(6,7)8/h14,17,19-20H,11-13,15-16H2,1-10H3,(H,24,25)/b18-14+/t19-,20-/m1/s1
AKLJEYLDMZRYMW-NJLRYOBBSA-N
CSID:9904348, http://www.chemspider.com/Chemical-Structure.9904348.html (accessed 02:01, Jul 4, 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) = 7.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.41 (Adapted Stein & Brown method) Melting Pt (deg C): 148.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method) Subcooled liquid VP: 4.9E-006 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): 0.001103 log Kow used: 7.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.378E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.34 (KowWin est) Log Kaw used: -6.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0918 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7744 (months ) Biowin4 (Primary Survey Model) : 3.1077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3876 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5592 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): 0.000653 Pa (4.9E-006 mm Hg) Log Koa (Koawin est ): 13.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00459 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.269 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.6165 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.43E+005 Log Koc: 5.155 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 = 4.340 (BCF = 2.188e+004) log Kow used: 7.34 (estimated) Volatilization from Water: Henry LC: 9.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.272E+005 hours (5300 days) Half-Life from Model Lake : 1.388E+006 hours (5.782E+004 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00392 0.451 1000 Water 1.44 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.5 1.3e+004 0 Persistence Time: 4.81e+003 hr
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