Try beta.chemspider
- Double-bond stereo
- Non-standard isotope
(2E)-3-{3,4-Dihydroxy-5-[(~2~H_3_)methyloxy]phenyl}acrylaldehyde
[2H]C([2H])([2H])Oc1cc(cc(c1O)O)/C=C/C=O
InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+/i1D3
IEHPLRVWOHZKCS-SMQGVBCRSA-N
CSID:17267326, http://www.chemspider.com/Chemical-Structure.17267326.html (accessed 00:44, Jul 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.62 (Adapted Stein & Brown method) Melting Pt (deg C): 121.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 1.224e+004 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8317e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-015 atm-m3/mole Group Method: 4.15E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.902E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -13.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3033 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8470 (weeks ) Biowin4 (Primary Survey Model) : 3.9207 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8987 Biowin6 (MITI Non-Linear Model): 0.9072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8806 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 14.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 27.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.1636 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 239.7476 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.2 Log Koc: 2.335 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 4.15E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.966E+011 hours (8.192E+009 days) Half-Life from Model Lake : 2.145E+012 hours (8.936E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.02e-007 1.08 1000 Water 36.7 360 1000 Soil 63.3 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 595 hr
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