Try beta.chemspider
6-Methoxy-3-nitro-2-(2,2,2',2'-tetramethyl-4,4'-bi-1,3-dioxol-5-yl)-2H-chromene
CC1(OCC(O1)C2C(OC(O2)(C)C)C3C(=Cc4cc(ccc4O3)OC)[N+](=O)[O-])C
InChI=1S/C20H25NO8/c1-19(2)25-10-15(27-19)17-18(29-20(3,4)28-17)16-13(21(22)23)9-11-8-12(24-5)6-7-14(11)26-16/h6-9,15-18H,10H2,1-5H3
XCSPWLQVNNIZQE-UHFFFAOYSA-N
CSID:318102, http://www.chemspider.com/Chemical-Structure.318102.html (accessed 20:50, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.80 (Adapted Stein & Brown method) Melting Pt (deg C): 203.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-009 (Modified Grain method) Subcooled liquid VP: 8.86E-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): 0.9219 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.745E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -13.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9399 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7237 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1340 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2252 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): 1.18E-005 Pa (8.86E-008 mm Hg) Log Koa (Koawin est ): 17.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 3.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1474 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.408 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.365000 E-17 cm3/molecule-sec Half-Life = 0.840 Days (at 7E11 mol/cm3) Half-Life = 20.149 Hrs Fraction sorbed to airborne particulates (phi): 0.927 (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 = 2.082 (BCF = 120.7) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.864E+012 hours (7.767E+010 days) Half-Life from Model Lake : 2.033E+013 hours (8.473E+011 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.61e-008 2.47 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.677 3.89e+004 0 Persistence Time: 7.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight