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4-Chloro-N-{[2-(diethylamino)ethyl]carbamoyl}benzamide
CCN(CC)CCNC(=O)NC(=O)c1ccc(cc1)Cl
InChI=1S/C14H20ClN3O2/c1-3-18(4-2)10-9-16-14(20)17-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,16,17,19,20)
WUIZSOOPVQCVMT-UHFFFAOYSA-N
CSID:1305509, http://www.chemspider.com/Chemical-Structure.1305509.html (accessed 04:57, Jun 1, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.77 (Adapted Stein & Brown method) Melting Pt (deg C): 213.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 64.5 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -11.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2181 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 2.9648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0211 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0779 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): 3.31E-006 Pa (2.48E-008 mm Hg) Log Koa (Koawin est ): 14.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.907 Octanol/air (Koa) model: 71.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3515 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1227 Log Koc: 3.089 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 = 1.367 (BCF = 23.28) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 4.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+010 hours (1.045E+009 days) Half-Life from Model Lake : 2.735E+011 hours (1.14E+010 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.13e-005 2.51 1000 Water 12.8 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 2.5e+003 hr
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