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3-Iodo-N'-methyl-5-nitrobenzenecarboximidamide
C/N=C(/c1cc(cc(c1)I)[N+](=O)[O-])\N
InChI=1S/C8H8IN3O2/c1-11-8(10)5-2-6(9)4-7(3-5)12(13)14/h2-4H,1H3,(H2,10,11)
DUQKNTDUKLMVLC-UHFFFAOYSA-N
CSID:2229051, http://www.chemspider.com/Chemical-Structure.2229051.html (accessed 04:19, Jul 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.72 (Adapted Stein & Brown method) Melting Pt (deg C): 128.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-006 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 10.91 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.782E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -8.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4614 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3105 (weeks-months) Biowin4 (Primary Survey Model) : 3.1721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7420 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2562 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): 0.0109 Pa (8.19E-005 mm Hg) Log Koa (Koawin est ): 11.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000275 Octanol/air (Koa) model: 0.196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00983 Mackay model : 0.0215 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3835 E-12 cm3/molecule-sec Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2216 Log Koc: 3.346 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 = 1.673 (BCF = 47.09) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 3.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.779E+007 hours (1.158E+006 days) Half-Life from Model Lake : 3.032E+008 hours (1.263E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.000283 12 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.342 8.1e+003 0 Persistence Time: 1.79e+003 hr
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