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- Double-bond stereo
(2Z)-(2,2-Dimethyl-2,3-dihydrobenzo[f]isoquinolin-4(1H)-ylidene)acetonitrile
CC1(Cc2c3ccccc3ccc2/C(=C/C#N)/N1)C
InChI=1S/C17H16N2/c1-17(2)11-15-13-6-4-3-5-12(13)7-8-14(15)16(19-17)9-10-18/h3-9,19H,11H2,1-2H3/b16-9-
NWMOJBLCQMUUTA-SXGWCWSVSA-N
CSID:4453349, http://www.chemspider.com/Chemical-Structure.4453349.html (accessed 17:53, May 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.96 (Adapted Stein & Brown method) Melting Pt (deg C): 164.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 662.7 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.32 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 : 2.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.854E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -8.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9609 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3055 (weeks-months) Biowin4 (Primary Survey Model) : 3.2456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1465 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2479 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): 0.000507 Pa (3.8E-006 mm Hg) Log Koa (Koawin est ): 10.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00592 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 0.498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1590 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.12E+004 Log Koc: 4.494 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 = 1.378 (BCF = 23.89) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 2.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.797E+006 hours (1.582E+005 days) Half-Life from Model Lake : 4.142E+007 hours (1.726E+006 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.0024 2.35 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 1.69e+003 hr
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