4'-Amino-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile
c1ccc2c(c1)CC3(CCCCC3)C(=C2N)C#N
InChI=1S/C16H18N2/c17-11-14-15(18)13-7-3-2-6-12(13)10-16(14)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10,18H2
BQFBUBHGZRINAO-UHFFFAOYSA-N
CSID:524030, http://www.chemspider.com/Chemical-Structure.524030.html (accessed 03:10, Apr 20, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.77 (Adapted Stein & Brown method) Melting Pt (deg C): 141.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-006 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 118.7 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.646E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -7.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9657 Biowin2 (Non-Linear Model) : 0.9857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3276 (weeks-months) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2515 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4244 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): 0.00275 Pa (2.06E-005 mm Hg) Log Koa (Koawin est ): 10.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00109 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.038 Mackay model : 0.0804 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3292 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.895 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.744E+004 Log Koc: 4.438 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 = 2.101 (BCF = 126.2) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.912E+005 hours (2.047E+004 days) Half-Life from Model Lake : 5.359E+006 hours (2.233E+005 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0133 5.67 1000 Water 11.8 900 1000 Soil 87 1.8e+003 1000 Sediment 1.19 8.1e+003 0 Persistence Time: 1.78e+003 hr
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