- Double-bond stereo
(1E,2E,4E,6E,8E)-3,7-Dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-imine
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=N/C(C)c2cccc3c2cccc3)/C)/C
InChI=1S/C32H39N/c1-24(19-20-31-26(3)14-11-22-32(31,5)6)12-9-13-25(2)21-23-33-27(4)29-18-10-16-28-15-7-8-17-30(28)29/h7-10,12-13,15-21,23,27H,11,14,22H2,1-6H3/b13-9+,20-19+,24-12+,25-21+,33-23+
WWACUFYULMWTQT-UCNJOHFRSA-N
CSID:4947523, http://www.chemspider.com/Chemical-Structure.4947523.html (accessed 13:30, Sep 27, 2023)
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) = 11.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.01 (Adapted Stein & Brown method) Melting Pt (deg C): 210.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-011 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 2.432e-007 log Kow used: 11.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.235e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.286E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.55 (KowWin est) Log Kaw used: -1.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3553 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0198 (months ) Biowin4 (Primary Survey Model) : 3.0628 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4264 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5775 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): 6.71E-007 Pa (5.03E-009 mm Hg) Log Koa (Koawin est ): 12.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47 Octanol/air (Koa) model: 0.973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 452.2851 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.027 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.137497 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.056 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.065E+008 Log Koc: 8.705 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: 11.55 (estimated) Volatilization from Water: Henry LC: 0.00219 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.694 hours Half-Life from Model Lake : 204.8 hours (8.534 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 0.00273 0.271 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight