3-[Butyl(phenyl)amino]propanenitrile
CCCCN(CCC#N)c1ccccc1
InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3
KMGZOJSHGRNXOC-UHFFFAOYSA-N
CSID:101062, http://www.chemspider.com/Chemical-Structure.101062.html (accessed 07:30, Apr 19, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.24 (Adapted Stein & Brown method) Melting Pt (deg C): 81.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000155 (Modified Grain method) Subcooled liquid VP: 0.000534 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): 46.58 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.858E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -5.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9895 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7353 (weeks-months) Biowin4 (Primary Survey Model) : 3.4766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3857 Biowin6 (MITI Non-Linear Model): 0.2400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7651 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): 0.0712 Pa (0.000534 mm Hg) Log Koa (Koawin est ): 8.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E-005 Octanol/air (Koa) model: 7.89E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00152 Mackay model : 0.00336 Octanol/air (Koa) model: 0.00627 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.2286 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 631.2 Log Koc: 2.800 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 = 1.731 (BCF = 53.81) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7572 hours (315.5 days) Half-Life from Model Lake : 8.272E+004 hours (3447 days) Removal In Wastewater Treatment: Total removal: 7.31 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0671 1.59 1000 Water 18.5 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.606 8.1e+003 0 Persistence Time: 1.07e+003 hr
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