Try beta.chemspider
(2,3-Dihydroxy-4-methoxyphenyl)(3,4,5-trimethoxyphenyl)methanone
COC1=C(C(=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)O)O
InChI=1S/C17H18O7/c1-21-11-6-5-10(15(19)16(11)20)14(18)9-7-12(22-2)17(24-4)13(8-9)23-3/h5-8,19-20H,1-4H3
WCZBBVLCJJAASE-UHFFFAOYSA-N
CSID:8078159, http://www.chemspider.com/Chemical-Structure.8078159.html (accessed 16:26, Apr 26, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.20 (Adapted Stein & Brown method) Melting Pt (deg C): 198.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-011 (Modified Grain method) Subcooled liquid VP: 4.6E-009 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): 83.64 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2024.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -13.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3545 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3181 (weeks-months) Biowin4 (Primary Survey Model) : 3.7310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7791 Biowin6 (MITI Non-Linear Model): 0.6303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6177 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): 6.13E-007 Pa (4.6E-009 mm Hg) Log Koa (Koawin est ): 16.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89 Octanol/air (Koa) model: 3.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5984 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.555E+004 Log Koc: 4.192 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 = 0.231 (BCF = 1.701) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 3.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.304E+012 hours (1.377E+011 days) Half-Life from Model Lake : 3.604E+013 hours (1.502E+012 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 7.17e-007 1.26 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.57e+003 hr
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