- Double-bond stereo
{(2Z)-2-[(2-Chloro-5-nitrophenyl)hydrazono]-4-formyl-6-methyl-5-oxo-2,5-dihydro-3-pyridinyl}methyl dihydrogen phosphate
[O-][N+](=O)c2cc(N\N=C1/N=C(\C(=O)\C(=C1COP(=O)(O)O)C=O)C)c(Cl)cc2
InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,17H,6H2,1H3,(H2,24,25,26)/b18-14-
LPTDREHHTXXPLY-JXAWBTAJSA-N
CSID:9605229, http://www.chemspider.com/Chemical-Structure.9605229.html (accessed 11:44, Apr 20, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 35.63 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1005.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.639E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -23.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3465 Biowin2 (Non-Linear Model) : 0.2882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8710 (months ) Biowin4 (Primary Survey Model) : 3.1270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3895 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 24.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 1.58E+012 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 = 71.5837 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec Half-Life = 6.297 Days (at 7E11 mol/cm3) 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 : 10 Log Koc: 1.000 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 = 0.520 (BCF = 3.309) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 1.44E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.438E+021 hours (3.516E+020 days) Half-Life from Model Lake : 9.205E+022 hours (3.835E+021 days) Removal In Wastewater Treatment: Total removal: 2.00 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 4.28e-015 3.5 1000 Water 32.8 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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