Try beta.chemspider
1-(3,3,5-Trimethyl-1-phenylcyclohexyl)piperidine
CC1(C)CC(CC(C)C1)(c2ccccc2)N3CCCCC3
InChI=1S/C20H31N/c1-17-14-19(2,3)16-20(15-17,18-10-6-4-7-11-18)21-12-8-5-9-13-21/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3
FXVPCLGZPNGIEM-UHFFFAOYSA-N
CSID:10441667, http://www.chemspider.com/Chemical-Structure.10441667.html (accessed 10:33, May 3, 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) = 6.18 Log Kow (Exper. database match) = 6.35 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.23 (Adapted Stein & Brown method) Melting Pt (deg C): 120.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-006 (Modified Grain method) Subcooled liquid VP: 8.89E-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): 0.5733 log Kow used: 6.35 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.500E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (exp database) Log Kaw used: -3.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1666 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9113 (months ) Biowin4 (Primary Survey Model) : 2.8459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1258 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3256 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): 0.0119 Pa (8.89E-005 mm Hg) Log Koa (Koawin est ): 9.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000253 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00906 Mackay model : 0.0198 Octanol/air (Koa) model: 0.077 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5790 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.586E+004 Log Koc: 4.880 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 = 4.189 (BCF = 1.547e+004) log Kow used: 6.35 (expkow database) Volatilization from Water: Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 78.41 hours (3.267 days) Half-Life from Model Lake : 997 hours (41.54 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.0281 2.48 1000 Water 2.18 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.15e+003 hr
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