1,5a,6,9,9a,9b-Hexahydrodibenzo[b,d]furan-4a(4H)-carbaldehyde
C1C=CCC2C1C3CC=CCC3(O2)C=O
InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2
XNYGOEGATLFFOX-UHFFFAOYSA-N
CSID:29074, http://www.chemspider.com/Chemical-Structure.29074.html (accessed 13:56, Apr 19, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.58 (Adapted Stein & Brown method) Melting Pt (deg C): 75.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00134 (Modified Grain method) MP (exp database): -80 deg C BP (exp database): 307 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2126 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 990.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -4.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4036 Biowin2 (Non-Linear Model) : 0.8943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5493 (weeks-months) Biowin4 (Primary Survey Model) : 3.5865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7259 Biowin6 (MITI Non-Linear Model): 0.5832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2886 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): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 5.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 2.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 1.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0567 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117.6 Log Koc: 2.071 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 = 0.465 (BCF = 2.914) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 7.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1050 hours (43.75 days) Half-Life from Model Lake : 1.158E+004 hours (482.3 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0356 0.448 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 660 hr
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