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- Double-bond stereo
N'-[(1E)-1-(1-Cyclohexyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)ethyl]pentanehydrazide
CCCCC(=O)NN/C(=C/1\C(=O)NC(=O)N(C1=O)C2CCCCC2)/C
InChI=1S/C17H26N4O4/c1-3-4-10-13(22)20-19-11(2)14-15(23)18-17(25)21(16(14)24)12-8-6-5-7-9-12/h12,19H,3-10H2,1-2H3,(H,20,22)(H,18,23,25)/b14-11+
OHTROOWUTSHIBL-SDNWHVSQSA-N
CSID:4744159, http://www.chemspider.com/Chemical-Structure.4744159.html (accessed 06:13, Apr 25, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.60 (Adapted Stein & Brown method) Melting Pt (deg C): 310.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-017 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 220.6 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4649e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -19.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6891 Biowin2 (Non-Linear Model) : 0.4691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7231 (weeks-months) Biowin4 (Primary Survey Model) : 3.6112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4432 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1234 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): 1.16E-011 Pa (8.68E-014 mm Hg) Log Koa (Koawin est ): 20.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+005 Octanol/air (Koa) model: 1.79E+008 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 = 104.4780 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 3072 Log Koc: 3.487 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 = 0.604 (BCF = 4.014) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.64E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.683E+017 hours (2.785E+016 days) Half-Life from Model Lake : 7.29E+018 hours (3.038E+017 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 4.4e-007 2.23 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
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