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- Double-bond stereo
N-[(3Z)-4-Ethoxy-3-(hydroxyimino)-2-methyl-2-butanyl]-N'-[(3E)-3-(hydroxyimino)-2-methyl-4-(2-nitro-1H-imidazol-1-yl)-2-butanyl]-1,3-propanediamine
O=[N+]([O-])c1nccn1C/C(=N\O)C(NCCCNC(C(=N\O)\COCC)(C)C)(C)C
InChI=1S/C18H33N7O5/c1-6-30-13-15(23-27)18(4,5)21-9-7-8-20-17(2,3)14(22-26)12-24-11-10-19-16(24)25(28)29/h10-11,20-21,26-27H,6-9,12-13H2,1-5H3/b22-14+,23-15+
NQGCBQMMNCVCPY-HOFJZWJUSA-N
CSID:8042891, http://www.chemspider.com/Chemical-Structure.8042891.html (accessed 21:13, May 13, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.57 (Adapted Stein & Brown method) Melting Pt (deg C): 267.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-017 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 35.97 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4785.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.519E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -21.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1686 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7008 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8925 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2290 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3819 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): 1.36E-012 Pa (1.02E-014 mm Hg) Log Koa (Koawin est ): 22.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+006 Octanol/air (Koa) model: 1.55E+010 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 = 168.2795 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 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 : 5.685E+004 Log Koc: 4.755 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 = 0.534 (BCF = 3.421) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 1.54E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.861E+019 hours (3.275E+018 days) Half-Life from Model Lake : 8.575E+020 hours (3.573E+019 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.54e-008 1.53 1000 Water 34.7 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 2.2e+003 hr
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