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1,3-Dibutoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCCCOc1cc2c(c(c1)OCCCC)c3c(c(=O)o2)CCCC3
InChI=1S/C21H28O4/c1-3-5-11-23-15-13-18(24-12-6-4-2)20-16-9-7-8-10-17(16)21(22)25-19(20)14-15/h13-14H,3-12H2,1-2H3
ISMJLUWOUYQCMB-UHFFFAOYSA-N
CSID:2374811, http://www.chemspider.com/Chemical-Structure.2374811.html (accessed 19:49, Apr 24, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.89 (Adapted Stein & Brown method) Melting Pt (deg C): 181.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 0.03116 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.734E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -4.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2384 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0586 (weeks ) Biowin4 (Primary Survey Model) : 4.2721 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8142 Biowin6 (MITI Non-Linear Model): 0.8139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0544 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 11.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 0.0411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 0.767 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.8133 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.663 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.289E+004 Log Koc: 4.360 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 = 4.107 (BCF = 1.281e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 2.54E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4280 hours (178.3 days) Half-Life from Model Lake : 4.685E+004 hours (1952 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.00116 0.025 1000 Water 6.18 360 1000 Soil 33.5 720 1000 Sediment 60.4 3.24e+003 0 Persistence Time: 1.04e+003 hr
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