Try beta.chemspider
- Double-bond stereo
N-(2,4-Dichlorophenyl)-2-{[(E)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-ylideneamino]oxy}acetamide
c1cc(c(cc1Cl)Cl)NC(=O)CO/N=C/2\CCCc3c2non3
InChI=1S/C14H12Cl2N4O3/c15-8-4-5-10(9(16)6-8)17-13(21)7-22-18-11-2-1-3-12-14(11)20-23-19-12/h4-6H,1-3,7H2,(H,17,21)/b18-11+
RNLNCAAATRHSSD-WOJGMQOQSA-N
CSID:4775109, http://www.chemspider.com/Chemical-Structure.4775109.html (accessed 04:54, May 15, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.84 (Adapted Stein & Brown method) Melting Pt (deg C): 211.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 3.11E-008 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): 42.89 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -10.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4784 Biowin2 (Non-Linear Model) : 0.0575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8720 (months ) Biowin4 (Primary Survey Model) : 3.1415 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1477 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1585 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): 4.15E-006 Pa (3.11E-008 mm Hg) Log Koa (Koawin est ): 12.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.723 Octanol/air (Koa) model: 1.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1595 E-12 cm3/molecule-sec Half-Life = 1.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9745 Log Koc: 3.989 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 = 1.219 (BCF = 16.56) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.852E+008 hours (4.105E+007 days) Half-Life from Model Lake : 1.075E+010 hours (4.478E+008 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.000263 28 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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