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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl {(2S)-1-oxo-1-[2-(2-pyridinyl)hydrazino]-2-propanyl}carbamate
C[C@@H](C(=O)NNc1ccccn1)NC(=O)OC(C)(C)C
InChI=1S/C13H20N4O3/c1-9(15-12(19)20-13(2,3)4)11(18)17-16-10-7-5-6-8-14-10/h5-9H,1-4H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
JWMMKCNHXSBARG-VIFPVBQESA-N
CSID:10172778, http://www.chemspider.com/Chemical-Structure.10172778.html (accessed 13:13, Jun 29, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.97 (Adapted Stein & Brown method) Melting Pt (deg C): 180.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 1859 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.488E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -12.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3551 Biowin2 (Non-Linear Model) : 0.0348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1067 (months ) Biowin4 (Primary Survey Model) : 3.4647 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5203 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2771 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 13.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 18.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2394 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 658.7 Log Koc: 2.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.142 (BCF = 1.386) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 3.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+011 hours (1.045E+010 days) Half-Life from Model Lake : 2.735E+012 hours (1.14E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 7.29e-008 9.09 1000 Water 42.1 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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