Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(4S)-4-Amino-5-{[2-(2-pyridinyl)ethyl]amino}pentyl]-1-nitroguanidine
C1=CC=NC(=C1)CCNC[C@H](CCC/N=C(\N)/N[N+](=O)[O-])N
InChI=1S/C13H23N7O2/c14-11(4-3-8-18-13(15)19-20(21)22)10-16-9-6-12-5-1-2-7-17-12/h1-2,5,7,11,16H,3-4,6,8-10,14H2,(H3,15,18,19)/t11-/m0/s1
ZEOGTPSUGNOPIO-NSHDSACASA-N
CSID:9045867, http://www.chemspider.com/Chemical-Structure.9045867.html (accessed 10:53, May 4, 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) = -3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.20 (Adapted Stein & Brown method) Melting Pt (deg C): 264.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-016 (Modified Grain method) Subcooled liquid VP: 6.51E-014 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: -3.48 (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 : 6.70E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.289E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.48 (KowWin est) Log Kaw used: -30.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2831 Biowin2 (Non-Linear Model) : 0.0294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8880 (months ) Biowin4 (Primary Survey Model) : 3.4177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2184 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8546 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): 8.68E-012 Pa (6.51E-014 mm Hg) Log Koa (Koawin est ): 27.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+005 Octanol/air (Koa) model: 2.96E+014 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 = 222.7069 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 4.222E+005 Log Koc: 5.626 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: -3.48 (estimated) Volatilization from Water: Henry LC: 6.7E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.54E+029 hours (6.415E+027 days) Half-Life from Model Lake : 1.679E+030 hours (6.998E+028 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 1.95e-018 1.15 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