Try beta.chemspider
- Charge
- Double-bond stereo
1-Amino-1-(2-{(2E)-2-[(5-nitro-2-furyl)methylene]hydrazino}-2-oxoethyl)pyrrolidinium
O=[N+]([O-])c2oc(/C=N/NC(=O)C[N+]1(N)CCCC1)cc2
InChI=1S/C11H15N5O4/c12-16(5-1-2-6-16)8-10(17)14-13-7-9-3-4-11(20-9)15(18)19/h3-4,7H,1-2,5-6,8,12H2/p+1/b13-7+
YRUGKSJLDRBHAU-NTUHNPAUSA-O
CSID:7853032, http://www.chemspider.com/Chemical-Structure.7853032.html (accessed 03:41, Apr 24, 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) = -4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.20 (Adapted Stein & Brown method) Melting Pt (deg C): 265.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-014 (Modified Grain method) Subcooled liquid VP: 3.14E-011 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: -4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9204e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.79 (KowWin est) Log Kaw used: -21.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3081 Biowin2 (Non-Linear Model) : 0.0291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4058 (weeks-months) Biowin4 (Primary Survey Model) : 3.3321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1895 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4275 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): 4.19E-009 Pa (3.14E-011 mm Hg) Log Koa (Koawin est ): 16.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 717 Octanol/air (Koa) model: 6.12E+003 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 = 41.4476 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7090 Log Koc: 3.851 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: -4.79 (estimated) Volatilization from Water: Henry LC: 1.59E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.187E+019 hours (2.578E+018 days) Half-Life from Model Lake : 6.749E+020 hours (2.812E+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 1.16e-011 6.19 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight