Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3S)-3-(4,7-Nonadienoyl)-2-oxiranecarboxamide
CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1
GVEZIHKRYBHEFX-GHMZBOCLSA-N
CSID:26530, http://www.chemspider.com/Chemical-Structure.26530.html (accessed 12:13, Apr 24, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.60 (Adapted Stein & Brown method) Melting Pt (deg C): 142.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-006 (Modified Grain method) MP (exp database): 93.5 deg C Subcooled liquid VP: 1.96E-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): 1079 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6015e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.163E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -9.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6193 Biowin2 (Non-Linear Model) : 0.6203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9187 (weeks ) Biowin4 (Primary Survey Model) : 3.9681 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4920 Biowin6 (MITI Non-Linear Model): 0.2414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9155 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 11.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.0953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7588 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.9588 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.73 Log Koc: 1.375 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.581E-009 L/mol-sec Ka Half-Life at pH 7: 4.794E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.640 (BCF = 4.368) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 3.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.528E+008 hours (1.054E+007 days) Half-Life from Model Lake : 2.758E+009 hours (1.149E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 7.04e-005 0.704 1000 Water 26 360 1000 Soil 74 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 679 hr
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