Try beta.chemspider
- Double-bond stereo
N-(2,3-Dimethylphenyl)-2-[(2E)-2-{3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}hydrazino]-2-oxoacetamide
O=C(N1CCCC1)COc3ccc(\C=N\NC(=O)C(=O)Nc2cccc(c2C)C)cc3OC
InChI=1S/C24H28N4O5/c1-16-7-6-8-19(17(16)2)26-23(30)24(31)27-25-14-18-9-10-20(21(13-18)32-3)33-15-22(29)28-11-4-5-12-28/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,26,30)(H,27,31)/b25-14+
DIZYJQLWSQUTCS-AFUMVMLFSA-N
CSID:7914973, http://www.chemspider.com/Chemical-Structure.7914973.html (accessed 13:12, Apr 28, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.38 (Adapted Stein & Brown method) Melting Pt (deg C): 308.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-017 (Modified Grain method) Subcooled liquid VP: 1.2E-013 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): 21 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 218.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -17.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3256 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8248 (months ) Biowin4 (Primary Survey Model) : 3.6229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2608 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7603 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): 1.6E-011 Pa (1.2E-013 mm Hg) Log Koa (Koawin est ): 20.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+005 Octanol/air (Koa) model: 2.6E+007 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 = 216.2979 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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 : 3519 Log Koc: 3.546 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 = 0.955 (BCF = 9.009) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 3.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.82E+016 hours (1.592E+015 days) Half-Life from Model Lake : 4.168E+017 hours (1.737E+016 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 3.87e-006 1.19 1000 Water 20.1 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 2.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight