Try beta.chemspider
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-2-(4-methoxyphenyl)acetamide
Cc1cccc(c1OCC(=O)NNC(=S)NC(=O)Cc2ccc(cc2)OC)C
InChI=1S/C20H23N3O4S/c1-13-5-4-6-14(2)19(13)27-12-18(25)22-23-20(28)21-17(24)11-15-7-9-16(26-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,25)(H2,21,23,24,28)
ZMIPEDAZLLCDPW-UHFFFAOYSA-N
CSID:1404643, http://www.chemspider.com/Chemical-Structure.1404643.html (accessed 14:03, Jul 3, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.02 (Adapted Stein & Brown method) Melting Pt (deg C): 278.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-015 (Modified Grain method) Subcooled liquid VP: 6.18E-012 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): 3.085 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.683E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -13.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1944 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9169 (months ) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2036 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9627 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): 8.24E-010 Pa (6.18E-012 mm Hg) Log Koa (Koawin est ): 16.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E+003 Octanol/air (Koa) model: 9.68E+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 = 138.5886 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 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 : 5385 Log Koc: 3.731 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 = 1.994 (BCF = 98.58) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.985E+011 hours (2.494E+010 days) Half-Life from Model Lake : 6.529E+012 hours (2.721E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00255 1.85 1000 Water 9.45 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.813 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight