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4-(4-Iodophenyl)-1-methyl-4-piperidinecarbonitrile
CN1CCC(CC1)(C#N)C2=CC=C(C=C2)I
InChI=1S/C13H15IN2/c1-16-8-6-13(10-15,7-9-16)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3
XGJYIOOHALZHGQ-UHFFFAOYSA-N
CSID:9327796, http://www.chemspider.com/Chemical-Structure.9327796.html (accessed 22:28, Jun 9, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.83 (Adapted Stein & Brown method) Melting Pt (deg C): 136.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-006 (Modified Grain method) Subcooled liquid VP: 3.19E-005 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): 90.68 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 302.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -7.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2486 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8841 (months ) Biowin4 (Primary Survey Model) : 2.7434 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4756 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5143 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): 0.00425 Pa (3.19E-005 mm Hg) Log Koa (Koawin est ): 11.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000705 Octanol/air (Koa) model: 0.0318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0248 Mackay model : 0.0534 Octanol/air (Koa) model: 0.718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0012 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3998 Log Koc: 3.602 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 = 1.753 (BCF = 56.59) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 2.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.621E+006 hours (1.509E+005 days) Half-Life from Model Lake : 3.95E+007 hours (1.646E+006 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.00146 2.76 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.398 1.3e+004 0 Persistence Time: 2.71e+003 hr
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