Try beta.chemspider
- Charge
- 2 of 3 defined stereocentres
(2S,3S)-1-Butyl-3-methyl-2-aziridinecarboxylate
C[C@H]1[C@@H](C([O-])=O)N1CCCC
InChI=1S/C8H15NO2/c1-3-4-5-9-6(2)7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7-,9?/m0/s1
SRJXXJXNFGDTJM-ASLNEKEESA-M
CSID:10600304, http://www.chemspider.com/Chemical-Structure.10600304.html (accessed 05:20, May 21, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.70 (Adapted Stein & Brown method) Melting Pt (deg C): 296.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 4509 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2706.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.074E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -6.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6486 Biowin2 (Non-Linear Model) : 0.7389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2599 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9876 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5147 Biowin6 (MITI Non-Linear Model): 0.3431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3720 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000247 Pa (1.85E-006 mm Hg) Log Koa (Koawin est ): 5.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0122 Octanol/air (Koa) model: 7.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.305 Mackay model : 0.493 Octanol/air (Koa) model: 6.04E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8772 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.96 Log Koc: 1.254 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 7.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.894E+004 hours (4122 days) Half-Life from Model Lake : 1.079E+006 hours (4.498E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.4 12.3 1000 Water 36 208 1000 Soil 63.5 416 1000 Sediment 0.0624 1.87e+003 0 Persistence Time: 347 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight