Try beta.chemspider
- Double-bond stereo
(2Z)-7-[(Dipropylamino)methyl]-6-hydroxy-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one
CCCN(CCC)Cc1c(ccc2c1O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C2=O)O
InChI=1S/C25H31NO6/c1-6-10-26(11-7-2)15-18-19(27)9-8-17-23(28)20(32-24(17)18)12-16-13-21(29-3)25(31-5)22(14-16)30-4/h8-9,12-14,27H,6-7,10-11,15H2,1-5H3/b20-12-
YCQDUPCCROHNRP-NDENLUEZSA-N
CSID:1402252, http://www.chemspider.com/Chemical-Structure.1402252.html (accessed 23:28, May 9, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.11 (Adapted Stein & Brown method) Melting Pt (deg C): 239.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-013 (Modified Grain method) Subcooled liquid VP: 8.75E-011 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): 15.12 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -15.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9824 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7701 (months ) Biowin4 (Primary Survey Model) : 3.2487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4597 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5944 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): 1.17E-008 Pa (8.75E-011 mm Hg) Log Koa (Koawin est ): 19.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.17E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.7303 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.215 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.694E+005 Log Koc: 5.939 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 = 1.738 (BCF = 54.66) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 9.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.314E+014 hours (5.477E+012 days) Half-Life from Model Lake : 1.434E+015 hours (5.974E+013 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 6.92e-007 0.597 1000 Water 8.12 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.56 1.3e+004 0 Persistence Time: 3e+003 hr
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