Try beta.chemspider
- Double-bond stereo
(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl ({(E)-[1-(1,3-benzodioxol-5-yl)ethylidene]amino}oxy)acetate
C/C(=N\OCC(=O)OCc1cc(cc2c1OCOC2)Cl)/c3ccc4c(c3)OCO4
InChI=1S/C20H18ClNO7/c1-12(13-2-3-17-18(6-13)27-11-26-17)22-29-9-19(23)25-8-15-5-16(21)4-14-7-24-10-28-20(14)15/h2-6H,7-11H2,1H3/b22-12+
LEXAWVGLHJXTMS-WSDLNYQXSA-N
CSID:10924618, http://www.chemspider.com/Chemical-Structure.10924618.html (accessed 17:28, May 10, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.22 (Adapted Stein & Brown method) Melting Pt (deg C): 192.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-007 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): 188.3 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.895E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3717 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1164 (months ) Biowin4 (Primary Survey Model) : 3.3506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0257 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7735 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 12.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 0.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0174 E-12 cm3/molecule-sec Half-Life = 0.822 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.4 Log Koc: 2.216 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.209E+000 L/mol-sec Kb Half-Life at pH 8: 1.113 days Kb Half-Life at pH 7: 11.127 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.270 (BCF = 1.86) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.589E+009 hours (3.579E+008 days) Half-Life from Model Lake : 9.37E+010 hours (3.904E+009 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.51e-005 19.7 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight