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3,3-Dimethyl-3,11-dihydropyrano[3,2-a]carbazole-5-carbaldehyde
CC1(C=Cc2c3c(cc(c2O1)C=O)c4ccccc4[nH]3)C
InChI=1S/C18H15NO2/c1-18(2)8-7-13-16-14(9-11(10-20)17(13)21-18)12-5-3-4-6-15(12)19-16/h3-10,19H,1-2H3
UBTAPPWQYRWQOH-UHFFFAOYSA-N
CSID:4478152, http://www.chemspider.com/Chemical-Structure.4478152.html (accessed 00:31, Apr 27, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.39 (Adapted Stein & Brown method) Melting Pt (deg C): 189.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-009 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 0.1487 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.010E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8481 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3384 (weeks-months) Biowin4 (Primary Survey Model) : 3.5679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6156 Biowin6 (MITI Non-Linear Model): 0.4210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0191 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 14.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 40.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7012 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.395E+004 Log Koc: 4.145 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 = 2.850 (BCF = 708.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+008 hours (6.771E+006 days) Half-Life from Model Lake : 1.773E+009 hours (7.386E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.000146 1.82 1000 Water 9.7 900 1000 Soil 81 1.8e+003 1000 Sediment 9.34 8.1e+003 0 Persistence Time: 2.02e+003 hr
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