Try beta.chemspider
N,N-Diethylnicotinamide
CCN(CC)C(=O)c1cccnc1
InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
NCYVXEGFNDZQCU-UHFFFAOYSA-N
CSID:5296, http://www.chemspider.com/Chemical-Structure.5296.html (accessed 14:06, Jun 16, 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) = 0.52 Log Kow (Exper. database match) = 0.33 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.45 (Adapted Stein & Brown method) Melting Pt (deg C): 88.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) MP (exp database): 25 deg C BP (exp database): 298 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1438 log Kow used: 0.33 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: MERCK (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98958 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.539E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (exp database) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7183 Biowin2 (Non-Linear Model) : 0.8221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5369 (weeks-months) Biowin4 (Primary Survey Model) : 3.7773 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4076 Biowin6 (MITI Non-Linear Model): 0.3067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4204 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): 0.289 Pa (0.00217 mm Hg) Log Koa (Koawin est ): 9.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-005 Octanol/air (Koa) model: 0.000522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000374 Mackay model : 0.000829 Octanol/air (Koa) model: 0.0401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3306 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 331.3 Log Koc: 2.520 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 = 0.500 (BCF = 3.162) log Kow used: 0.33 (expkow database) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.177E+007 hours (1.324E+006 days) Half-Life from Model Lake : 3.466E+008 hours (1.444E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000338 11 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
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