4-[2-(Dicyclopropylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide
Cc1ccc(c(c1)NC(=O)CCC(=O)NN=C(C2CC2)C3CC3)C
InChI=1S/C19H25N3O2/c1-12-3-4-13(2)16(11-12)20-17(23)9-10-18(24)21-22-19(14-5-6-14)15-7-8-15/h3-4,11,14-15H,5-10H2,1-2H3,(H,20,23)(H,21,24)
IKDVYIHKZGOCAB-UHFFFAOYSA-N
CSID:3512724, http://www.chemspider.com/Chemical-Structure.3512724.html (accessed 03:13, Apr 18, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.38 (Adapted Stein & Brown method) Melting Pt (deg C): 234.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-009 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): 5.804 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.926E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -9.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9112 Biowin2 (Non-Linear Model) : 0.9007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2717 (weeks-months) Biowin4 (Primary Survey Model) : 3.4437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1749 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1108 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 13.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 4.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2290 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.249E+004 Log Koc: 4.352 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 = 2.153 (BCF = 142.1) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 6.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.549E+008 hours (6.454E+006 days) Half-Life from Model Lake : 1.69E+009 hours (7.04E+007 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0324 5.01 1000 Water 12.3 900 1000 Soil 86.2 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight