Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(2S)-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-1-(1-piperidinyl)-2-hexanyl]carbamate
O=C(N1CCCCC1)[C@@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
InChI=1S/C21H39N3O5/c1-20(2,3)28-18(26)22-13-9-8-12-16(23-19(27)29-21(4,5)6)17(25)24-14-10-7-11-15-24/h16H,7-15H2,1-6H3,(H,22,26)(H,23,27)/t16-/m0/s1
OGFWBWUAIJNAHQ-INIZCTEOSA-N
CSID:9650312, http://www.chemspider.com/Chemical-Structure.9650312.html (accessed 19:33, Jul 5, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.99 (Adapted Stein & Brown method) Melting Pt (deg C): 180.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-009 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 1.621 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.545E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -11.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.1680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7134 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0952 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5396 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): 4.15E-005 Pa (3.11E-007 mm Hg) Log Koa (Koawin est ): 15.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0723 Octanol/air (Koa) model: 793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.723 Mackay model : 0.853 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4082 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.375E+004 Log Koc: 4.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.857E-006 L/mol-sec Kb Half-Life at pH 8: 2228.240 years Kb Half-Life at pH 7: 2.228E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.178 (BCF = 150.6) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 4.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+010 hours (1.193E+009 days) Half-Life from Model Lake : 3.122E+011 hours (1.301E+010 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 3.23e-007 3.99 1000 Water 4.37 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.926 3.89e+004 0 Persistence Time: 7.88e+003 hr
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