Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Amino-5-[2,2-dimethyl-3-(nitrooxy)propoxy]-5-oxopentanoic acid
O=[N+]([O-])OCC(COC(=O)CC[C@@H](C(=O)O)N)(C)C
InChI=1S/C10H18N2O7/c1-10(2,6-19-12(16)17)5-18-8(13)4-3-7(11)9(14)15/h7H,3-6,11H2,1-2H3,(H,14,15)/t7-/m0/s1
PVZYXEOXNWXRHQ-ZETCQYMHSA-N
CSID:9337934, http://www.chemspider.com/Chemical-Structure.9337934.html (accessed 14:55, Apr 26, 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) = -1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.00 (Adapted Stein & Brown method) Melting Pt (deg C): 300.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-010 (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): 1425 log Kow used: -1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2437.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.655E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.18 (KowWin est) Log Kaw used: -11.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8318 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9014 (weeks ) Biowin4 (Primary Survey Model) : 3.9506 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6579 Biowin6 (MITI Non-Linear Model): 0.4613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8167 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): 4.15E-005 Pa (3.11E-007 mm Hg) Log Koa (Koawin est ): 10.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0723 Octanol/air (Koa) model: 0.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.723 Mackay model : 0.853 Octanol/air (Koa) model: 0.446 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5116 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.019 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 : 20.46 Log Koc: 1.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.073E-002 L/mol-sec Kb Half-Life at pH 8: 1.060 years Kb Half-Life at pH 7: 10.597 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.18 (estimated) Volatilization from Water: Henry LC: 3.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.473E+010 hours (1.03E+009 days) Half-Life from Model Lake : 2.697E+011 hours (1.124E+010 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 6.98e-006 6.04 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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