Try beta.chemspider
- Double-bond stereo
- 4 of 7 defined stereocentres
Methyl (2E)-5-(6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-3,5-dimethyl-2-oxido-5,6-dihydro-4H-1,2-oxazin-4-yl)-2-pentenoate
[O-][N+]=3OC(O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1OCC(C)(C)C)C2(C)C)C(C(C=3C)CC\C=C\C(=O)OC)C
InChI=1S/C27H45NO6/c1-17-19(12-10-11-13-21(29)31-9)18(2)28(30)34-24(17)33-22-20-14-15-27(8,26(20,6)7)23(22)32-16-25(3,4)5/h11,13,17,19-20,22-24H,10,12,14-16H2,1-9H3/b13-11+/t17?,19?,20-,22-,23-,24?,27+/m1/s1
ROFOAVDIGIPOBO-NXKREQHXSA-N
CSID:8249394, http://www.chemspider.com/Chemical-Structure.8249394.html (accessed 11:02, Apr 29, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.27 (Adapted Stein & Brown method) Melting Pt (deg C): 290.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-018 (Modified Grain method) Subcooled liquid VP: 1.15E-015 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): 0.5883 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.398E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -16.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5536 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6235 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9034 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1009 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7355 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): 1.53E-013 Pa (1.15E-015 mm Hg) Log Koa (Koawin est ): 20.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+007 Octanol/air (Koa) model: 4.65E+007 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 = 66.2347 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.8947 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.938 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.403E+005 Log Koc: 5.147 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 7.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+015 hours (7.189E+013 days) Half-Life from Model Lake : 1.882E+016 hours (7.842E+014 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00198 3.59 1000 Water 4.47 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1 3.89e+004 0 Persistence Time: 7.57e+003 hr
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