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- Double-bond stereo
4-[(E)-(2,4-Dichlorophenyl)diazenyl]-1-phenyl-1H-pyrazole-3,5-diamine
c1ccc(cc1)n2c(c(c(n2)N)/N=N/c3ccc(cc3Cl)Cl)N
InChI=1S/C15H12Cl2N6/c16-9-6-7-12(11(17)8-9)20-21-13-14(18)22-23(15(13)19)10-4-2-1-3-5-10/h1-8H,19H2,(H2,18,22)/b21-20+
TZVQFKVUKMPPGW-QZQOTICOSA-N
CSID:20160597, http://www.chemspider.com/Chemical-Structure.20160597.html (accessed 23:11, Apr 30, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.53 (Adapted Stein & Brown method) Melting Pt (deg C): 217.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-008 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): 2.999 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.996E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -15.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3638 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6040 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0694 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 19.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 6.01E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7697 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5417 Log Koc: 3.734 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 = 1.000 (BCF = 10) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.346E+014 hours (1.811E+013 days) Half-Life from Model Lake : 4.742E+015 hours (1.976E+014 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 4e-010 6.45 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
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