Try beta.chemspider
- Double-bond stereo
2-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine
c1cc2c(cc1/C=N/Nc3nc(nc(n3)N4CCCC4)N5CCCC5)OCO2
InChI=1S/C19H23N7O2/c1-2-8-25(7-1)18-21-17(22-19(23-18)26-9-3-4-10-26)24-20-12-14-5-6-15-16(11-14)28-13-27-15/h5-6,11-12H,1-4,7-10,13H2,(H,21,22,23,24)/b20-12+
XJAFCLVSBLPHNI-UDWIEESQSA-N
CSID:4491694, http://www.chemspider.com/Chemical-Structure.4491694.html (accessed 13:44, May 2, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.33 (Adapted Stein & Brown method) Melting Pt (deg C): 221.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-011 (Modified Grain method) Subcooled liquid VP: 9.41E-009 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): 0.2728 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.384E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -11.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4288 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4845 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1074 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3692 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): 1.25E-006 Pa (9.41E-009 mm Hg) Log Koa (Koawin est ): 16.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39 Octanol/air (Koa) model: 7.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.8866 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.729E+004 Log Koc: 4.675 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 = 2.735 (BCF = 543.3) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 5.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972E+010 hours (8.215E+008 days) Half-Life from Model Lake : 2.151E+011 hours (8.961E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 1.19e-005 3.21 1000 Water 3.1 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 9.19e+003 hr
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