3-[Ethyl(phenyl)amino]propanenitrile
CCN(CCC#N)c1ccccc1
InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
WYRNRZQRKCXPLA-UHFFFAOYSA-N
CSID:8647, http://www.chemspider.com/Chemical-Structure.8647.html (accessed 16:43, Sep 30, 2023)
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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.22 (Adapted Stein & Brown method) Melting Pt (deg C): 61.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00239 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): 443 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2630.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.590E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -5.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8944 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4989 (weeks-months) Biowin4 (Primary Survey Model) : 3.2480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3703 Biowin6 (MITI Non-Linear Model): 0.2312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4993 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): 0.319 Pa (0.00239 mm Hg) Log Koa (Koawin est ): 7.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-006 Octanol/air (Koa) model: 1.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00034 Mackay model : 0.000753 Octanol/air (Koa) model: 0.00113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.6689 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185.5 Log Koc: 2.268 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 = 0.975 (BCF = 9.432) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 6.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.235E+004 hours (514.5 days) Half-Life from Model Lake : 1.348E+005 hours (5617 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.0799 1.64 1000 Water 26.8 900 1000 Soil 73 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 908 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight