Try beta.chemspider
- 1 of 1 defined stereocentres
N-(2-{[(Diaminomethylene)amino]oxy}ethyl)-2-{(3S)-2-oxo-3-[(phenylsulfonyl)amino]-1-piperidinyl}acetamide
O=C(NCCO\N=C(/N)N)CN2C(=O)[C@@H](NS(=O)(=O)c1ccccc1)CCC2
InChI=1S/C16H24N6O5S/c17-16(18)20-27-10-8-19-14(23)11-22-9-4-7-13(15(22)24)21-28(25,26)12-5-2-1-3-6-12/h1-3,5-6,13,21H,4,7-11H2,(H,19,23)(H4,17,18,20)/t13-/m0/s1
VGRVXXDBRNITHB-ZDUSSCGKSA-N
CSID:8107118, http://www.chemspider.com/Chemical-Structure.8107118.html (accessed 02:24, May 30, 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) = -2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.59 (Adapted Stein & Brown method) Melting Pt (deg C): 290.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-015 (Modified Grain method) Subcooled liquid VP: 1.3E-012 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): 1.897e+004 log Kow used: -2.55 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.177E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.55 (KowWin est) Log Kaw used: -20.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0996 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2013 (months ) Biowin4 (Primary Survey Model) : 3.6684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0007 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8013 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): 1.73E-010 Pa (1.3E-012 mm Hg) Log Koa (Koawin est ): 18.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+004 Octanol/air (Koa) model: 5.64E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9532 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.652E+004 Log Koc: 4.424 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: -2.55 (estimated) Volatilization from Water: Henry LC: 3E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.964E+019 hours (1.651E+018 days) Half-Life from Model Lake : 4.324E+020 hours (1.802E+019 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 5.11e-010 2.62 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight