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N,N-Dicyclohexyl-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzamide
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)N(C2CCCCC2)C3CCCCC3
InChI=1S/C27H43NO2/c1-26(2,3)22-17-19(18-23(24(22)29)27(4,5)6)25(30)28(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h17-18,20-21,29H,7-16H2,1-6H3
QSLCKHFBIOLNSN-UHFFFAOYSA-N
CSID:10009868, http://www.chemspider.com/Chemical-Structure.10009868.html (accessed 10:54, May 13, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.87 (Adapted Stein & Brown method) Melting Pt (deg C): 216.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-011 (Modified Grain method) Subcooled liquid VP: 2.17E-009 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): 0.002277 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.733E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -8.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5087 Biowin2 (Non-Linear Model) : 0.0623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8630 (months ) Biowin4 (Primary Survey Model) : 3.1892 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0487 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1091 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): 2.89E-007 Pa (2.17E-009 mm Hg) Log Koa (Koawin est ): 16.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 1.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0876 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.669E+005 Log Koc: 5.222 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 = 3.324 (BCF = 2107) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 2.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.86E+007 hours (2.025E+006 days) Half-Life from Model Lake : 5.302E+008 hours (2.209E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0166 4.5 1000 Water 1.27 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 61.2 1.3e+004 0 Persistence Time: 5.52e+003 hr
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