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- Double-bond stereo
3-(Adamantan-1-yl)-N'-[(E)-(4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
c1cc(ccc1/C=N/NC(=O)c2cc(n[nH]2)C34CC5CC(C3)CC(C5)C4)O
InChI=1S/C21H24N4O2/c26-17-3-1-13(2-4-17)12-22-25-20(27)18-8-19(24-23-18)21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,12,14-16,26H,5-7,9-11H2,(H,23,24)(H,25,27)/b22-12+
UHZXNNGWPFNXKS-WSDLNYQXSA-N
CSID:11136917, http://www.chemspider.com/Chemical-Structure.11136917.html (accessed 01:31, May 3, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.18 (Adapted Stein & Brown method) Melting Pt (deg C): 256.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-014 (Modified Grain method) Subcooled liquid VP: 9.03E-012 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): 7.671 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.700E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -14.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5059 Biowin2 (Non-Linear Model) : 0.0483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2380 (months ) Biowin4 (Primary Survey Model) : 3.2082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0532 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4632 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): 1.2E-009 Pa (9.03E-012 mm Hg) Log Koa (Koawin est ): 18.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+003 Octanol/air (Koa) model: 1.39E+006 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 = 100.4241 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.635E+005 Log Koc: 5.421 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 = 2.365 (BCF = 231.9) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 4.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.706E+013 hours (1.128E+012 days) Half-Life from Model Lake : 2.952E+014 hours (1.23E+013 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 3.3e-005 2.56 1000 Water 8.52 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.43 1.3e+004 0 Persistence Time: 2.92e+003 hr
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