- Double-bond stereo
3-{4-[(1E)-3-Butyl-3-methyl-1-triazen-1-yl]phenyl}propanehydrazide
CCCCN(C)/N=N/c1ccc(cc1)CCC(=O)NN
InChI=1S/C14H23N5O/c1-3-4-11-19(2)18-17-13-8-5-12(6-9-13)7-10-14(20)16-15/h5-6,8-9H,3-4,7,10-11,15H2,1-2H3,(H,16,20)/b18-17+
YPUUWAKGIWDUMV-ISLYRVAYSA-N
CSID:226231, http://www.chemspider.com/Chemical-Structure.226231.html (accessed 14:56, Mar 29, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.61 (Adapted Stein & Brown method) Melting Pt (deg C): 186.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method) Subcooled liquid VP: 5.63E-007 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): 108.8 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1563e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.858E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7786 Biowin2 (Non-Linear Model) : 0.8162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8097 (weeks ) Biowin4 (Primary Survey Model) : 3.6481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0403 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): 7.51E-005 Pa (5.63E-007 mm Hg) Log Koa (Koawin est ): 15.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.04 Octanol/air (Koa) model: 1.86E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.591 Mackay model : 0.762 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6022 E-12 cm3/molecule-sec Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4655 Log Koc: 3.668 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: 2.56 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.334E+011 hours (3.473E+010 days) Half-Life from Model Lake : 9.092E+012 hours (3.788E+011 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 6.26e-008 9.65 1000 Water 18.4 360 1000 Soil 81.5 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 757 hr
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