Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-1-(2,5-Dimethylphenyl)-1-oxo-2-propanyl N-(4-methoxy-3-nitrobenzoyl)glycinate
O=C(c1cc(ccc1C)C)[C@H](OC(=O)CNC(=O)c2ccc(OC)c([N+]([O-])=O)c2)C
InChI=1S/C21H22N2O7/c1-12-5-6-13(2)16(9-12)20(25)14(3)30-19(24)11-22-21(26)15-7-8-18(29-4)17(10-15)23(27)28/h5-10,14H,11H2,1-4H3,(H,22,26)/t14-/m1/s1
MSWKCLLOVBBLNX-CQSZACIVSA-N
CSID:7650379, http://www.chemspider.com/Chemical-Structure.7650379.html (accessed 08:18, Jul 8, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.89 (Adapted Stein & Brown method) Melting Pt (deg C): 250.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-013 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 2.802 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.598E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -14.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8776 Biowin2 (Non-Linear Model) : 0.9871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 3.4937 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2068 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6030 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-008 Pa (2.32E-010 mm Hg) Log Koa (Koawin est ): 17.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97 Octanol/air (Koa) model: 7.31E+004 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 = 18.7853 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.833 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 960.7 Log Koc: 2.983 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.864E+001 L/mol-sec Kb Half-Life at pH 8: 3.283 hours Kb Half-Life at pH 7: 1.368 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.767 (BCF = 5.852) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 8.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+013 hours (6.042E+011 days) Half-Life from Model Lake : 1.582E+014 hours (6.591E+012 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 2.71e-006 13.7 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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