Try beta.chemspider
- Double-bond stereo
4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine
[O-][N+](=O)c1cccc(c1)/C=N/Nc2nc(nc(n2)Nc3ccccc3)N4CCCCC4
InChI=1S/C21H22N8O2/c30-29(31)18-11-7-8-16(14-18)15-22-27-20-24-19(23-17-9-3-1-4-10-17)25-21(26-20)28-12-5-2-6-13-28/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25,26,27)/b22-15+
BGDVEGIWRZTWBV-PXLXIMEGSA-N
CSID:7963202, http://www.chemspider.com/Chemical-Structure.7963202.html (accessed 00:51, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.88 (Adapted Stein & Brown method) Melting Pt (deg C): 323.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-021 (Modified Grain method) Subcooled liquid VP: 5.53E-018 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): 4.511 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.875E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -22.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2465 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6586 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5079 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2402 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): 7.37E-016 Pa (5.53E-018 mm Hg) Log Koa (Koawin est ): 25.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+009 Octanol/air (Koa) model: 7.8E+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 = 175.7506 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 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 : 8.164E+006 Log Koc: 6.912 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 = 1.424 (BCF = 26.55) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.14E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+021 hours (4.383E+019 days) Half-Life from Model Lake : 1.147E+022 hours (4.781E+020 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 9.52e-007 1.46 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight