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3-(2,5-Dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl dimethylcarbamate
Cc1c2ccc(cc2oc(=O)c1c3cc(ccc3OC)OC)OC(=O)N(C)C
InChI=1S/C21H21NO6/c1-12-15-8-6-14(27-21(24)22(2)3)11-18(15)28-20(23)19(12)16-10-13(25-4)7-9-17(16)26-5/h6-11H,1-5H3
NHTDUXSQDZDSKQ-UHFFFAOYSA-N
CSID:4023524, http://www.chemspider.com/Chemical-Structure.4023524.html (accessed 21:04, Apr 27, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.46 (Adapted Stein & Brown method) Melting Pt (deg C): 217.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.9011 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.886E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -12.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0826 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3292 (weeks-months) Biowin4 (Primary Survey Model) : 3.8714 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3136 Biowin6 (MITI Non-Linear Model): 0.0985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3935 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 16.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 4.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4730 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.991 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 751.6 Log Koc: 2.876 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 = 2.576 (BCF = 376.9) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 2.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.141E+010 hours (2.142E+009 days) Half-Life from Model Lake : 5.608E+011 hours (2.337E+010 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 1.44e-005 0.161 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.93e+003 hr
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