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- Double-bond stereo
Methyl (2E)-3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)-4-biphenylyl]methyl}amino]phenyl}acrylate
CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)/C=C/C(=O)OC)C(=O)C4CCCCC4
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
VLQTUNDJHLEFEQ-KGENOOAVSA-N
CSID:4484057, http://www.chemspider.com/Chemical-Structure.4484057.html (accessed 04:23, Apr 26, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.24 (Adapted Stein & Brown method) Melting Pt (deg C): 274.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-014 (Modified Grain method) Subcooled liquid VP: 9.91E-012 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): 0.000524 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.182E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -12.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6902 Biowin2 (Non-Linear Model) : 0.6234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9328 (months ) Biowin4 (Primary Survey Model) : 3.2776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2123 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7337 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): 1.32E-009 Pa (9.91E-012 mm Hg) Log Koa (Koawin est ): 19.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+003 Octanol/air (Koa) model: 5.6E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7178 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 244.3778 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.808E+006 Log Koc: 6.893 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.523 (BCF = 3.332e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 1.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.499E+010 hours (3.124E+009 days) Half-Life from Model Lake : 8.18E+011 hours (3.409E+010 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.004 1.02 1000 Water 1.34 1.44e+003 1000 Soil 37.9 2.88e+003 1000 Sediment 60.7 1.3e+004 0 Persistence Time: 5.45e+003 hr
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