- 2 of 2 defined stereocentres
(1R,2S)-N,N,N',N'-Tetraisobutyl-1,2-cyclohexanedicarboxamide
CC(C)CN(CC(C)C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CC(C)C)CC(C)C
InChI=1S/C24H46N2O2/c1-17(2)13-25(14-18(3)4)23(27)21-11-9-10-12-22(21)24(28)26(15-19(5)6)16-20(7)8/h17-22H,9-16H2,1-8H3/t21-,22+
GPFAWYFTCKIPRA-SZPZYZBQSA-N
CSID:117766, http://www.chemspider.com/Chemical-Structure.117766.html (accessed 02:36, Mar 29, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.10 (Adapted Stein & Brown method) Melting Pt (deg C): 178.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-009 (Modified Grain method) Subcooled liquid VP: 1.95E-007 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): 0.0252 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -6.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9800 Biowin2 (Non-Linear Model) : 0.9420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2186 (months ) Biowin4 (Primary Survey Model) : 3.6892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1066 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8968 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): 2.6E-005 Pa (1.95E-007 mm Hg) Log Koa (Koawin est ): 12.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 1.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4698 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.683E+005 Log Koc: 5.429 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 = 3.914 (BCF = 8212) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 3.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.411E+005 hours (1.421E+004 days) Half-Life from Model Lake : 3.721E+006 hours (1.55E+005 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0207 3 1000 Water 2.78 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 54.2 1.3e+004 0 Persistence Time: 4.26e+003 hr
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