2-Amino-4-(2,3-dimethoxyphenyl)-4a,5,6,7-tetrahydro-1,1,3(4H)-naphthalenetricarbonitrile
COc1cccc(c1OC)C2C3CCCC=C3C(C(=C2C#N)N)(C#N)C#N
InChI=1S/C21H20N4O2/c1-26-17-9-5-7-14(19(17)27-2)18-13-6-3-4-8-16(13)21(11-23,12-24)20(25)15(18)10-22/h5,7-9,13,18H,3-4,6,25H2,1-2H3
MZJHIEKSTKXZFN-UHFFFAOYSA-N
CSID:3486009, http://www.chemspider.com/Chemical-Structure.3486009.html (accessed 14:58, Apr 18, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.87 (Adapted Stein & Brown method) Melting Pt (deg C): 237.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 64.02 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 571.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.326E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -15.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7853 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7768 (months ) Biowin4 (Primary Survey Model) : 3.1077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4398 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1143 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 18.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 2.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.8160 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.236 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.818E+005 Log Koc: 5.450 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 = 1.703 (BCF = 50.52) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 3.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.85E+014 hours (1.188E+013 days) Half-Life from Model Lake : 3.109E+015 hours (1.295E+014 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.37e-008 1.48 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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