Try beta.chemspider
- Double-bond stereo
(4E)-4-[(2E)-3-(2-Chlorophenyl)-2-propen-1-ylidene]-1-phenyl-3,5-pyrazolidinedione
c1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3Cl)/C(=O)N2
InChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+
VVZJFICTTKPNCK-KVDBUQHUSA-N
CSID:1682342, http://www.chemspider.com/Chemical-Structure.1682342.html (accessed 20:10, Apr 29, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.29 (Adapted Stein & Brown method) Melting Pt (deg C): 234.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 9.712 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 609.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.136E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -9.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5386 Biowin2 (Non-Linear Model) : 0.1395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2969 (weeks-months) Biowin4 (Primary Survey Model) : 3.2187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5283 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4274 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): 2.28E-007 Pa (1.71E-009 mm Hg) Log Koa (Koawin est ): 13.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 3.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4811 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.021 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs 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 : 1.447E+004 Log Koc: 4.160 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 = 1.965 (BCF = 92.3) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.848E+008 hours (7.699E+006 days) Half-Life from Model Lake : 2.016E+009 hours (8.399E+007 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0235 1.93 1000 Water 13.5 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.888 8.1e+003 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight