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2-Amino-7,7-dimethyl-5-oxo-4-(2-pentanyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CCCC(C)C1C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C#N
InChI=1S/C17H24N2O2/c1-5-6-10(2)14-11(9-18)16(19)21-13-8-17(3,4)7-12(20)15(13)14/h10,14H,5-8,19H2,1-4H3
ZJCLAZOWCPVCCC-UHFFFAOYSA-N
CSID:2162597, http://www.chemspider.com/Chemical-Structure.2162597.html (accessed 10:14, Apr 25, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.92 (Adapted Stein & Brown method) Melting Pt (deg C): 160.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-007 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 15.49 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.222E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -9.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6157 Biowin2 (Non-Linear Model) : 0.6522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9602 (months ) Biowin4 (Primary Survey Model) : 2.9454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0082 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7573 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): 0.000841 Pa (6.31E-006 mm Hg) Log Koa (Koawin est ): 12.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00357 Octanol/air (Koa) model: 0.736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.114 Mackay model : 0.222 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6276 E-12 cm3/molecule-sec Half-Life = 1.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1041 Log Koc: 3.018 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 = 1.736 (BCF = 54.41) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.426E+007 hours (3.511E+006 days) Half-Life from Model Lake : 9.192E+008 hours (3.83E+007 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 6.81e-005 33.6 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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