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N-Cyclohexyl-N-methoxy-2,5-dimethyl-3-furamide
Cc1cc(c(o1)C)C(=O)N(C2CCCCC2)OC
InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3
QTDRLOKFLJJHTG-UHFFFAOYSA-N
CSID:39512, http://www.chemspider.com/Chemical-Structure.39512.html (accessed 15:16, Apr 26, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.32 (Adapted Stein & Brown method) Melting Pt (deg C): 120.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-005 (Modified Grain method) MP (exp database): 33 deg C Subcooled liquid VP: 9.87E-005 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): 4.192 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.3 mg/L (20 deg C) Exper. Ref: WORTHING,CR & WALKER,SR (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.278 mg/L Wat Sol (Exper. database match) = 0.30 Exper. Ref: WORTHING,CR & WALKER,SR (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.603E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -6.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7372 Biowin2 (Non-Linear Model) : 0.6443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4941 (weeks-months) Biowin4 (Primary Survey Model) : 3.3481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1671 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6431 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): 0.0132 Pa (9.87E-005 mm Hg) Log Koa (Koawin est ): 10.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000228 Octanol/air (Koa) model: 0.0209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00817 Mackay model : 0.0179 Octanol/air (Koa) model: 0.626 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0258 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.442 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1550 Log Koc: 3.190 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 = 2.676 (BCF = 474.1) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 6.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+005 hours (5613 days) Half-Life from Model Lake : 1.47E+006 hours (6.124E+004 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.0337 2.88 1000 Water 11.9 900 1000 Soil 81.3 1.8e+003 1000 Sediment 6.79 8.1e+003 0 Persistence Time: 1.63e+003 hr
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