3-Chloro-4-(dimethylamino)-2H-furo[2,3-h]chromen-2-one
CN(C)c1c2ccc3c(c2oc(=O)c1Cl)cco3
InChI=1S/C13H10ClNO3/c1-15(2)11-8-3-4-9-7(5-6-17-9)12(8)18-13(16)10(11)14/h3-6H,1-2H3
RBTPBEOWYJTVTO-UHFFFAOYSA-N
CSID:119600, http://www.chemspider.com/Chemical-Structure.119600.html (accessed 02:17, Mar 29, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.78 (Adapted Stein & Brown method) Melting Pt (deg C): 147.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-007 (Modified Grain method) Subcooled liquid VP: 8.9E-006 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): 5716 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1304.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.071E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -7.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4795 Biowin2 (Non-Linear Model) : 0.3248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3287 (weeks-months) Biowin4 (Primary Survey Model) : 3.3077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2214 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6224 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): 0.00119 Pa (8.9E-006 mm Hg) Log Koa (Koawin est ): 9.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00253 Octanol/air (Koa) model: 0.000767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0837 Mackay model : 0.168 Octanol/air (Koa) model: 0.0578 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.9023 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.235 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec Half-Life = 3.816 Days (at 7E11 mol/cm3) Half-Life = 91.588 Hrs Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3240 Log Koc: 3.511 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 = 0.696 (BCF = 4.967) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 5.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.883E+006 hours (7.844E+004 days) Half-Life from Model Lake : 2.054E+007 hours (8.557E+005 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00554 2.4 1000 Water 27 900 1000 Soil 72.9 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.29e+003 hr
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