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N-(1,3-Benzodioxol-5-ylmethyl)-2-chloro-2-phenylacetamide
c1ccc(cc1)C(C(=O)NCc2ccc3c(c2)OCO3)Cl
InChI=1S/C16H14ClNO3/c17-15(12-4-2-1-3-5-12)16(19)18-9-11-6-7-13-14(8-11)21-10-20-13/h1-8,15H,9-10H2,(H,18,19)
OJNQJEDIWINDEN-UHFFFAOYSA-N
CSID:4230604, http://www.chemspider.com/Chemical-Structure.4230604.html (accessed 22:11, May 24, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.44 (Adapted Stein & Brown method) Melting Pt (deg C): 194.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-009 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 276.6 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.083E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1351 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3052 (weeks-months) Biowin4 (Primary Survey Model) : 3.4997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0582 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8014 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): 3.4E-005 Pa (2.55E-007 mm Hg) Log Koa (Koawin est ): 11.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0882 Octanol/air (Koa) model: 0.0454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.761 Mackay model : 0.876 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.6688 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.958 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243 Log Koc: 2.386 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 = 0.765 (BCF = 5.827) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.718E+007 hours (4.049E+006 days) Half-Life from Model Lake : 1.06E+009 hours (4.417E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.000566 0.683 1000 Water 25 900 1000 Soil 74.9 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.36e+003 hr
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