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4-(Dimethylamino)-2-[(4-methoxyphenyl)amino]nicotinonitrile
CN(C)c1ccnc(c1C#N)Nc2ccc(cc2)OC
InChI=1S/C15H16N4O/c1-19(2)14-8-9-17-15(13(14)10-16)18-11-4-6-12(20-3)7-5-11/h4-9H,1-3H3,(H,17,18)
UMTMPBVITSBDSD-UHFFFAOYSA-N
CSID:1213340, http://www.chemspider.com/Chemical-Structure.1213340.html (accessed 22:42, Jun 5, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.70 (Adapted Stein & Brown method) Melting Pt (deg C): 161.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-007 (Modified Grain method) Subcooled liquid VP: 7.15E-006 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): 37.3 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5900.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.707E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4651 Biowin2 (Non-Linear Model) : 0.5800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8618 (months ) Biowin4 (Primary Survey Model) : 3.0574 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0447 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5088 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): 0.000953 Pa (7.15E-006 mm Hg) Log Koa (Koawin est ): 15.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00315 Octanol/air (Koa) model: 340 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.201 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2314 Log Koc: 3.364 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 = 1.495 (BCF = 31.27) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.672E+010 hours (3.197E+009 days) Half-Life from Model Lake : 8.37E+011 hours (3.487E+010 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 7.46e-008 1.26 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
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