Try beta.chemspider
Diethyl [1-(2,4-dichlorophenyl)-2-nitroethyl]malonate
CCOC(=O)C(C(C[N+](=O)[O-])c1ccc(cc1Cl)Cl)C(=O)OCC
InChI=1S/C15H17Cl2NO6/c1-3-23-14(19)13(15(20)24-4-2)11(8-18(21)22)10-6-5-9(16)7-12(10)17/h5-7,11,13H,3-4,8H2,1-2H3
LSGGPPDGVSZCHX-UHFFFAOYSA-N
CSID:2963254, http://www.chemspider.com/Chemical-Structure.2963254.html (accessed 09:23, Aug 8, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.59 (Adapted Stein & Brown method) Melting Pt (deg C): 137.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-007 (Modified Grain method) Subcooled liquid VP: 6.08E-006 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): 0.8614 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.606E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6057 Biowin2 (Non-Linear Model) : 0.9124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1557 (months ) Biowin4 (Primary Survey Model) : 3.3608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4001 Biowin6 (MITI Non-Linear Model): 0.1102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2394 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): 0.000811 Pa (6.08E-006 mm Hg) Log Koa (Koawin est ): 12.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0037 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1779 E-12 cm3/molecule-sec Half-Life = 2.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2444 Log Koc: 3.388 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.499E-005 L/mol-sec Kb Half-Life at pH 8: 337.957 years Kb Half-Life at pH 7: 3379.575 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.271 (BCF = 186.7) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 3.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.461E+007 hours (1.442E+006 days) Half-Life from Model Lake : 3.775E+008 hours (1.573E+007 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000179 49.6 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight