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- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-{(4S)-4-[4-(2-Methyl-2-propanyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl}{(4S)-4-[4-(2-methyl-2-propanyl)phenyl]-1,3-oxazolidin-2-ylidene}acetonitrile
CC(C)(C)c1ccc(cc1)[C@H]2CO/C(=C(\C#N)/C3=N[C@H](CO3)c4ccc(cc4)C(C)(C)C)/N2
InChI=1S/C28H33N3O2/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6/h7-14,23-24,30H,16-17H2,1-6H3/b25-22+/t23-,24-/m1/s1
MWECWWUUZLQWRQ-MJIBFJBCSA-N
CSID:17345797, http://www.chemspider.com/Chemical-Structure.17345797.html (accessed 00:04, May 22, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.61 (Adapted Stein & Brown method) Melting Pt (deg C): 243.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-012 (Modified Grain method) Subcooled liquid VP: 5.77E-010 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): 0.005613 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2820 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7280 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8692 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2778 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3271 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): 7.69E-008 Pa (5.77E-010 mm Hg) Log Koa (Koawin est ): 16.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39 Octanol/air (Koa) model: 6.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.5605 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.043750 E-17 cm3/molecule-sec Half-Life = 26.194 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.492E+005 Log Koc: 5.396 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 = 3.988 (BCF = 9727) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+009 hours (4.177E+007 days) Half-Life from Model Lake : 1.094E+010 hours (4.557E+008 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0023 1.8 1000 Water 1.19 4.32e+003 1000 Soil 56.1 8.64e+003 1000 Sediment 42.7 3.89e+004 0 Persistence Time: 1.19e+004 hr
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