Try beta.chemspider
N-{[1-(3,4-Dimethoxyphenyl)cyclohexyl]methyl}-3,4,5-triethoxybenzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NCC2(CCCCC2)c3ccc(c(c3)OC)OC
InChI=1S/C28H39NO6/c1-6-33-24-16-20(17-25(34-7-2)26(24)35-8-3)27(30)29-19-28(14-10-9-11-15-28)21-12-13-22(31-4)23(18-21)32-5/h12-13,16-18H,6-11,14-15,19H2,1-5H3,(H,29,30)
UXADKUUKUANUHK-UHFFFAOYSA-N
CSID:4406614, http://www.chemspider.com/Chemical-Structure.4406614.html (accessed 14:47, Apr 25, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.84 (Adapted Stein & Brown method) Melting Pt (deg C): 264.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-014 (Modified Grain method) Subcooled liquid VP: 3.62E-011 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): 0.003957 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00066297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.371E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -13.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2021 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5691 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7772 Biowin6 (MITI Non-Linear Model): 0.5007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5471 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): 4.83E-009 Pa (3.62E-011 mm Hg) Log Koa (Koawin est ): 19.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 622 Octanol/air (Koa) model: 6.79E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.9045 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.778 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.143E+007 Log Koc: 7.058 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 = 4.123 (BCF = 1.329e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 1.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.014E+011 hours (3.339E+010 days) Half-Life from Model Lake : 8.742E+012 hours (3.643E+011 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 7.13e-005 1.56 1000 Water 0.954 4.32e+003 1000 Soil 57.3 8.64e+003 1000 Sediment 41.7 3.89e+004 0 Persistence Time: 1.37e+004 hr
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