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N-(Adamantan-1-yl)-2-{[2-(4-propylphenyl)-4-quinolinyl]carbonyl}hydrazinecarboxamide
CCCc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NNC(=O)NC45CC6CC(C4)CC(C6)C5
InChI=1S/C30H34N4O2/c1-2-5-19-8-10-23(11-9-19)27-15-25(24-6-3-4-7-26(24)31-27)28(35)33-34-29(36)32-30-16-20-12-21(17-30)14-22(13-20)18-30/h3-4,6-11,15,20-22H,2,5,12-14,16-18H2,1H3,(H,33,35)(H2,32,34,36)
FRTSJNLFOMNMDB-UHFFFAOYSA-N
CSID:2669823, http://www.chemspider.com/Chemical-Structure.2669823.html (accessed 21:31, Apr 24, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.09 (Adapted Stein & Brown method) Melting Pt (deg C): 317.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-017 (Modified Grain method) Subcooled liquid VP: 3.54E-014 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): 0.001185 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.593E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -17.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3885 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8457 (months ) Biowin4 (Primary Survey Model) : 2.9294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8053 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1341 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): 4.72E-012 Pa (3.54E-014 mm Hg) Log Koa (Koawin est ): 24.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+005 Octanol/air (Koa) model: 1.06E+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 = 41.4108 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.099 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 : 9.631E+006 Log Koc: 6.984 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 = 4.613 (BCF = 4.101e+004) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 4.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.858E+016 hours (1.191E+015 days) Half-Life from Model Lake : 3.118E+017 hours (1.299E+016 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 6.47e-006 6.2 1000 Water 1.33 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 6.08e+003 hr
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