Try beta.chemspider
- 3 of 3 defined stereocentres
(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
C[C@@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCc2cc(cc3c2OCOC3)Cl
InChI=1S/C18H20ClNO7/c1-10-2-16(21)14(15(10)6-20(23)24)5-17(22)26-8-12-4-13(19)3-11-7-25-9-27-18(11)12/h3-4,10,14-15H,2,5-9H2,1H3/t10-,14+,15-/m1/s1
LWJKJWLYLKJRGX-WKPIXPDZSA-N
CSID:10089656, http://www.chemspider.com/Chemical-Structure.10089656.html (accessed 05:01, Jul 2, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.53 (Adapted Stein & Brown method) Melting Pt (deg C): 202.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-007 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): 23.07 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -13.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3408 Biowin2 (Non-Linear Model) : 0.0976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1622 (months ) Biowin4 (Primary Survey Model) : 3.3811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3465 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3329 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 15.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7868 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.9 Log Koc: 2.276 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.643E-002 L/mol-sec Kb Half-Life at pH 8: 142.162 days Kb Half-Life at pH 7: 3.892 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.869 (BCF = 7.398) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.791E+011 hours (3.663E+010 days) Half-Life from Model Lake : 9.59E+012 hours (3.996E+011 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 1.19e-007 12.4 1000 Water 22.3 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 0.0925 1.3e+004 0 Persistence Time: 1.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight