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4-[(Chloroacetyl)amino]-N-isopropylbenzamide
CC(C)NC(=O)c1ccc(cc1)NC(=O)CCl
InChI=1S/C12H15ClN2O2/c1-8(2)14-12(17)9-3-5-10(6-4-9)15-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)
DJRIJPRDWHELQD-UHFFFAOYSA-N
CSID:12286499, http://www.chemspider.com/Chemical-Structure.12286499.html (accessed 06:39, May 13, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.67 (Adapted Stein & Brown method) Melting Pt (deg C): 199.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 646.8 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1303.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.949E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -9.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9352 Biowin2 (Non-Linear Model) : 0.9489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3547 (weeks-months) Biowin4 (Primary Survey Model) : 3.7905 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0549 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9951 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 11.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 0.0692 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 0.847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3735 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 94.97 Log Koc: 1.978 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 = 0.686 (BCF = 4.85) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 5.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+008 hours (7.105E+006 days) Half-Life from Model Lake : 1.86E+009 hours (7.751E+007 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.000551 10.1 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.32e+003 hr
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