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N-[1-(Adamantan-1-yl)-2-(2,2-dimethylhydrazino)-2-oxoethyl]-4-aminobenzamide
CN(C)NC(=O)C(C12CC3CC(C1)CC(C3)C2)NC(=O)c4ccc(cc4)N
InChI=1S/C21H30N4O2/c1-25(2)24-20(27)18(23-19(26)16-3-5-17(22)6-4-16)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15,18H,7-12,22H2,1-2H3,(H,23,26)(H,24,27)
LAXPJEVYVRPYCJ-UHFFFAOYSA-N
CSID:4313127, http://www.chemspider.com/Chemical-Structure.4313127.html (accessed 20:32, Apr 26, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.38 (Adapted Stein & Brown method) Melting Pt (deg C): 258.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-013 (Modified Grain method) Subcooled liquid VP: 8.63E-011 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): 168.1 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.134E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -14.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3636 Biowin2 (Non-Linear Model) : 0.0395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9791 (months ) Biowin4 (Primary Survey Model) : 3.2568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5878 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6523 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): 1.15E-008 Pa (8.63E-011 mm Hg) Log Koa (Koawin est ): 15.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 261 Octanol/air (Koa) model: 1.22E+003 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 = 138.3053 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.928 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 : 1.956E+004 Log Koc: 4.291 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 = 0.600 (BCF = 3.982) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 2.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.657E+012 hours (1.94E+011 days) Half-Life from Model Lake : 5.08E+013 hours (2.117E+012 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 3.68e-005 1.86 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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