Try beta.chemspider
- Double-bond stereo
{4-[(E)-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-methoxyphenoxy}acetic acid
O=C(O)COc1ccc(cc1OC)/C=N/Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4
InChI=1S/C23H31N7O4/c1-33-19-14-17(8-9-18(19)34-16-20(31)32)15-24-28-21-25-22(29-10-4-2-5-11-29)27-23(26-21)30-12-6-3-7-13-30/h8-9,14-15H,2-7,10-13,16H2,1H3,(H,31,32)(H,25,26,27,28)/b24-15+
NVHBCWQGASDDHR-BUVRLJJBSA-N
CSID:7868777, http://www.chemspider.com/Chemical-Structure.7868777.html (accessed 20:10, May 21, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.01 (Adapted Stein & Brown method) Melting Pt (deg C): 271.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.2715 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Triazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.303E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -15.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4595 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6544 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0960 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3560 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 19.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 1.86E+007 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 = 103.5673 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 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 : 2.491E+004 Log Koc: 4.396 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 = 0.500 (BCF = 3.162) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.831E+013 hours (3.263E+012 days) Half-Life from Model Lake : 8.543E+014 hours (3.56E+013 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 2.93e-006 2.48 1000 Water 3.35 4.32e+003 1000 Soil 88.5 8.64e+003 1000 Sediment 8.2 3.89e+004 0 Persistence Time: 8.86e+003 hr
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