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1-Isopropyl-4-(3-methylcyclohexyl)piperazine
CC1CCCC(C1)N2CCN(CC2)C(C)C
InChI=1S/C14H28N2/c1-12(2)15-7-9-16(10-8-15)14-6-4-5-13(3)11-14/h12-14H,4-11H2,1-3H3
LVBUTDHJTGWQAN-UHFFFAOYSA-N
CSID:2402709, http://www.chemspider.com/Chemical-Structure.2402709.html (accessed 22:22, Jul 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.93 (Adapted Stein & Brown method) Melting Pt (deg C): 75.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0013 (Modified Grain method) Subcooled liquid VP: 0.0039 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): 591.8 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.486E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -5.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2302 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1937 (months ) Biowin4 (Primary Survey Model) : 2.9480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0082 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5994 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): 0.52 Pa (0.0039 mm Hg) Log Koa (Koawin est ): 8.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E-006 Octanol/air (Koa) model: 0.000221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000208 Mackay model : 0.000461 Octanol/air (Koa) model: 0.0174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1629 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1803 Log Koc: 3.256 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 = 1.779 (BCF = 60.1) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 4.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.945E+004 hours (810.3 days) Half-Life from Model Lake : 2.123E+005 hours (8845 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.0297 1.12 1000 Water 14.6 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.624 1.3e+004 0 Persistence Time: 1.64e+003 hr
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