Try beta.chemspider
- 3 of 3 defined stereocentres
2,2-Bis({[(2R)-3-(1-aziridinyl)-2-methylpropanoyl]oxy}methyl)butyl (2R)-3-(1-aziridinyl)-2-methylpropanoate
CCC(COC(=O)[C@H](C)CN1CC1)(COC(=O)[C@H](C)CN2CC2)COC(=O)[C@H](C)CN3CC3
InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)18(2)12-25-6-7-25,16-32-22(29)19(3)13-26-8-9-26)17-33-23(30)20(4)14-27-10-11-27/h18-20H,5-17H2,1-4H3/t18-,19-,20-/m1/s1
AQYCJIBMNCSKNS-VAMGGRTRSA-N
CSID:2342218, http://www.chemspider.com/Chemical-Structure.2342218.html (accessed 07:01, Jun 13, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.71 (Adapted Stein & Brown method) Melting Pt (deg C): 191.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-009 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 336.9 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: 8.48E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.100E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2478 Biowin2 (Non-Linear Model) : 0.5536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6099 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4792 Biowin6 (MITI Non-Linear Model): 0.1749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5611 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): 2.52E-005 Pa (1.89E-007 mm Hg) Log Koa (Koawin est ): 18.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.119 Octanol/air (Koa) model: 1.66E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8856 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.74E+005 Log Koc: 5.241 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.337E-002 L/mol-sec Kb Half-Life at pH 8: 184.953 days Kb Half-Life at pH 7: 5.064 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.691 (BCF = 4.904) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 8.48E-023 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.493E+019 hours (6.221E+017 days) Half-Life from Model Lake : 1.629E+020 hours (6.786E+018 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 3.17e-015 4.22 1000 Water 28.7 4.32e+003 1000 Soil 71.2 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 2.56e+003 hr
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