Try beta.chemspider
2-Isopropyl-5-methylcyclohexyl nicotinate
CC1CCC(C(C1)OC(=O)c2cccnc2)C(C)C
InChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3
GGOHHUHCISYDOX-UHFFFAOYSA-N
CSID:14685547, http://www.chemspider.com/Chemical-Structure.14685547.html (accessed 04:47, Jun 1, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.93 (Adapted Stein & Brown method) Melting Pt (deg C): 102.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-005 (Modified Grain method) Subcooled liquid VP: 0.000269 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): 2.171 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 218.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-007 atm-m3/mole Group Method: 1.44E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.540E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -4.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6427 Biowin2 (Non-Linear Model) : 0.8505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5476 (weeks-months) Biowin4 (Primary Survey Model) : 3.6809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3248 Biowin6 (MITI Non-Linear Model): 0.0934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6210 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): 0.0359 Pa (0.000269 mm Hg) Log Koa (Koawin est ): 9.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-005 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00301 Mackay model : 0.00665 Octanol/air (Koa) model: 0.0771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7056 E-12 cm3/molecule-sec Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+004 Log Koc: 4.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.883 (BCF = 763.8) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 1.44E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6575 hours (274 days) Half-Life from Model Lake : 7.186E+004 hours (2994 days) Removal In Wastewater Treatment: Total removal: 63.63 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.04 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 0.296 13.7 1000 Water 12.8 900 1000 Soil 73.4 1.8e+003 1000 Sediment 13.5 8.1e+003 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight