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- 1 of 1 defined stereocentres
(2S)-2-Amino-4-(methylsulfonyl)butanehydrazide
CS(=O)(=O)CC[C@@H](C(=O)NN)N
InChI=1S/C5H13N3O3S/c1-12(10,11)3-2-4(6)5(9)8-7/h4H,2-3,6-7H2,1H3,(H,8,9)/t4-/m0/s1
ISCLASQEDJLFAJ-BYPYZUCNSA-N
CSID:117511, http://www.chemspider.com/Chemical-Structure.117511.html (accessed 05:38, Jun 8, 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) = -3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.34 (Adapted Stein & Brown method) Melting Pt (deg C): 162.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-007 (Modified Grain method) Subcooled liquid VP: 1.21E-005 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): 1e+006 log Kow used: -3.63 (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: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.63 (KowWin est) Log Kaw used: -15.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8084 Biowin2 (Non-Linear Model) : 0.7935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7922 (weeks ) Biowin4 (Primary Survey Model) : 3.6093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1598 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8199 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 11.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 0.0984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.887 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6457 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.19 Log Koc: 1.546 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: -3.63 (estimated) Volatilization from Water: Henry LC: 1.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.721E+013 hours (2.384E+012 days) Half-Life from Model Lake : 6.241E+014 hours (2.6E+013 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 3.65e-010 4.45 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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