- Double-bond stereo
- 1 of 1 defined stereocentres
(7Z)-3-Oxo-N-[(3S)-2-oxotetrahydro-3-furanyl]-7-tetradecenamide
CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,16H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t16-/m0/s1
MGGGOCSKDLGISA-PTZVLDCSSA-N
CSID:9057115, http://www.chemspider.com/Chemical-Structure.9057115.html (accessed 14:12, Apr 18, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.70 (Adapted Stein & Brown method) Melting Pt (deg C): 213.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-008 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): 16.67 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.697E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -9.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0932 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8463 (weeks ) Biowin4 (Primary Survey Model) : 4.0623 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8475 Biowin6 (MITI Non-Linear Model): 0.8375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4628 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 12.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 1.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.6421 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.2421 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.471 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1121 Log Koc: 3.050 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 = 1.761 (BCF = 57.66) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 6.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.533E+008 hours (6.386E+006 days) Half-Life from Model Lake : 1.672E+009 hours (6.967E+007 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00766 1.28 1000 Water 17 360 1000 Soil 82.6 720 1000 Sediment 0.416 3.24e+003 0 Persistence Time: 749 hr
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