Try beta.chemspider
1-{[4-(Cyanomethyl)phenyl]amino}cyclododecanecarbonitrile
c1cc(ccc1CC#N)NC2(CCCCCCCCCCC2)C#N
InChI=1S/C21H29N3/c22-17-14-19-10-12-20(13-11-19)24-21(18-23)15-8-6-4-2-1-3-5-7-9-16-21/h10-13,24H,1-9,14-16H2
WIUSUSWOVSNXFW-UHFFFAOYSA-N
CSID:2085634, http://www.chemspider.com/Chemical-Structure.2085634.html (accessed 07:12, May 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.78 (Adapted Stein & Brown method) Melting Pt (deg C): 190.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 8.37E-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): 0.03008 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.179E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -9.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7899 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9725 (months ) Biowin4 (Primary Survey Model) : 2.9888 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0028 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4852 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): 1.12E-005 Pa (8.37E-008 mm Hg) Log Koa (Koawin est ): 15.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.269 Octanol/air (Koa) model: 957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9674 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.67E+004 Log Koc: 4.565 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 = 3.995 (BCF = 9894) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 7.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+008 hours (5.554E+006 days) Half-Life from Model Lake : 1.454E+009 hours (6.059E+007 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.000288 6.27 1000 Water 2.18 1.44e+003 1000 Soil 48.8 2.88e+003 1000 Sediment 49 1.3e+004 0 Persistence Time: 5.38e+003 hr
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