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- Double-bond stereo
Methyl 2-{5-[(E)-{[4,6-di(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-furyl}benzoate
O=C(OC)c5ccccc5c4oc(\C=N\Nc1nc(nc(n1)N2CCCC2)N3CCCC3)cc4
InChI=1S/C24H27N7O3/c1-33-21(32)19-9-3-2-8-18(19)20-11-10-17(34-20)16-25-29-22-26-23(30-12-4-5-13-30)28-24(27-22)31-14-6-7-15-31/h2-3,8-11,16H,4-7,12-15H2,1H3,(H,26,27,28,29)/b25-16+
TYCSLEWFIFRTTH-PCLIKHOPSA-N
CSID:7912708, http://www.chemspider.com/Chemical-Structure.7912708.html (accessed 12:15, Jun 3, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.39 (Adapted Stein & Brown method) Melting Pt (deg C): 259.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-013 (Modified Grain method) Subcooled liquid VP: 7.65E-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): 0.01449 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.885E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -11.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3010 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5640 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1722 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7992 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): 1.02E-008 Pa (7.65E-011 mm Hg) Log Koa (Koawin est ): 17.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 294 Octanol/air (Koa) model: 1.47E+005 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 = 119.5412 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 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 : 1.487E+006 Log Koc: 6.172 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.433 (BCF = 2713) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.113E+010 hours (2.13E+009 days) Half-Life from Model Lake : 5.578E+011 hours (2.324E+010 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.000538 2.15 1000 Water 1.51 4.32e+003 1000 Soil 64 8.64e+003 1000 Sediment 34.5 3.89e+004 0 Persistence Time: 1.19e+004 hr
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