Try beta.chemspider
- 1 of 2 defined stereocentres
[(2S)-1-Stearoyl-2-aziridinyl]methyl butyrate
O=C(OC[C@H]1N(C(=O)CCCCCCCCCCCCCCCCC)C1)CCC
InChI=1S/C25H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(27)26-21-23(26)22-29-25(28)19-4-2/h23H,3-22H2,1-2H3/t23-,26?/m0/s1
RHDKPZRUBXINSM-ZZHFZYNASA-N
CSID:8939343, http://www.chemspider.com/Chemical-Structure.8939343.html (accessed 06:28, Jun 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) = 8.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.24 (Adapted Stein & Brown method) Melting Pt (deg C): 186.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.0002647 log Kow used: 8.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.826E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.20 (KowWin est) Log Kaw used: -6.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0453 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6782 (weeks-months) Biowin4 (Primary Survey Model) : 3.9602 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9357 Biowin6 (MITI Non-Linear Model): 0.9119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3764 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 14.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 77.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8730 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.27E+005 Log Koc: 5.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.665 (BCF = 46.26) log Kow used: 8.20 (estimated) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.635E+004 hours (4014 days) Half-Life from Model Lake : 1.051E+006 hours (4.38E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0652 7.36 1000 Water 1.8 900 1000 Soil 32.5 1.8e+003 1000 Sediment 65.6 8.1e+003 0 Persistence Time: 3.4e+003 hr
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