Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexanecarboxylate
[O-]C(=O)[C@H]3CCCC[C@H]3C(=O)Nc1ccc2OCCOc2c1
InChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)/p-1/t11-,12+/m1/s1
LWYYYWNLCLHWQV-NEPJUHHUSA-M
CSID:5300889, http://www.chemspider.com/Chemical-Structure.5300889.html (accessed 15:49, Jun 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.86 (Adapted Stein & Brown method) Melting Pt (deg C): 213.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 3276 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.784E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -13.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1903 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8175 (weeks ) Biowin4 (Primary Survey Model) : 3.9787 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2763 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9213 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 13.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 14.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.6138 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 1.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.78E+011 hours (2.408E+010 days) Half-Life from Model Lake : 6.305E+012 hours (2.627E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.22e-006 0.847 1000 Water 36.8 360 1000 Soil 63.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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