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4-(2-{4-[(3-Butoxypropyl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-N,N-diphenylbutanamide
CCCCOCCCNC(=O)CCC(=O)NNC(=O)CCC(=O)N(c1ccccc1)c2ccccc2
InChI=1S/C27H36N4O5/c1-2-3-20-36-21-10-19-28-24(32)15-16-25(33)29-30-26(34)17-18-27(35)31(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14H,2-3,10,15-21H2,1H3,(H,28,32)(H,29,33)(H,30,34)
JHDCFUGANPUNQL-UHFFFAOYSA-N
CSID:3159496, http://www.chemspider.com/Chemical-Structure.3159496.html (accessed 04:10, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.20 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-020 (Modified Grain method) Subcooled liquid VP: 3.03E-016 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): 230.3 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.677E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -21.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9487 Biowin2 (Non-Linear Model) : 0.9662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3270 (weeks-months) Biowin4 (Primary Survey Model) : 3.8112 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3068 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2123 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): 4.04E-014 Pa (3.03E-016 mm Hg) Log Koa (Koawin est ): 22.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+007 Octanol/air (Koa) model: 8.13E+009 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 = 80.3445 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.598 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 : 1.394E+006 Log Koc: 6.144 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 2.94E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.438E+020 hours (1.849E+019 days) Half-Life from Model Lake : 4.841E+021 hours (2.017E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.72e-007 3.19 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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