Try beta.chemspider
3-[2,6-Bis(2-methyl-2-propanyl)-4H-pyran-4-ylidene]-2,4-bis(2-methyl-2-propanyl)-3H-pyrrole
CC(C)(C)C1=CC(=C2C(=CN=C2C(C)(C)C)C(C)(C)C)C=C(O1)C(C)(C)C
InChI=1S/C25H39NO/c1-22(2,3)17-15-26-21(25(10,11)12)20(17)16-13-18(23(4,5)6)27-19(14-16)24(7,8)9/h13-15H,1-12H3
CFHVDXDTPZJVTM-UHFFFAOYSA-N
CSID:3487680, http://www.chemspider.com/Chemical-Structure.3487680.html (accessed 13:53, Jun 16, 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) = 11.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.46 (Adapted Stein & Brown method) Melting Pt (deg C): 157.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-007 (Modified Grain method) Subcooled liquid VP: 9.58E-006 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): 6.358e-007 log Kow used: 11.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00090871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.258E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.56 (KowWin est) Log Kaw used: 1.135 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5115 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5253 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6910 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0920 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9335 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): 0.00128 Pa (9.58E-006 mm Hg) Log Koa (Koawin est ): 10.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00235 Octanol/air (Koa) model: 0.00653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0782 Mackay model : 0.158 Octanol/air (Koa) model: 0.343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.2170 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.086 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 Hrs Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.983E+005 Log Koc: 5.698 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: 11.56 (estimated) Volatilization from Water: Henry LC: 0.334 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965 hours Half-Life from Model Lake : 182.6 hours (7.61 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00374 0.839 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60.1 3.89e+004 0 Persistence Time: 1.06e+004 hr
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