N-(2-{(1,3-Benzodioxol-5-ylmethyl)[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-(tetrahydro-2-furanylmethyl)heptanamide
CCCCCCC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4ccc(o4)C
InChI=1S/C28H38N2O6/c1-3-4-5-6-9-27(31)30(17-23-8-7-14-33-23)19-28(32)29(18-24-12-10-21(2)36-24)16-22-11-13-25-26(15-22)35-20-34-25/h10-13,15,23H,3-9,14,16-20H2,1-2H3
SCWLJQPKRDHLAY-UHFFFAOYSA-N
CSID:3501206, http://www.chemspider.com/Chemical-Structure.3501206.html (accessed 20:05, Apr 19, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.04 (Adapted Stein & Brown method) Melting Pt (deg C): 268.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-014 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 0.3519 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.651E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0515 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1863 (months ) Biowin4 (Primary Survey Model) : 3.7105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0057 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4919 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): 2.93E-009 Pa (2.2E-011 mm Hg) Log Koa (Koawin est ): 16.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+003 Octanol/air (Koa) model: 4.34E+003 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 = 476.8694 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.149 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 6394 Log Koc: 3.806 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 = 2.291 (BCF = 195.5) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+011 hours (5.188E+009 days) Half-Life from Model Lake : 1.358E+012 hours (5.66E+010 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00288 0.453 1000 Water 9.76 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 2.18 1.3e+004 0 Persistence Time: 2.48e+003 hr
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