Try beta.chemspider
- Double-bond stereo
(2Z)-3-(4'-Bromo-4-biphenylyl)-3-(4-chlorophenyl)-N,N-dimethyl-2-propen-1-amine
CN(C)C/C=C(/c1ccc(cc1)c2ccc(cc2)Br)\c3ccc(cc3)Cl
InChI=1S/C23H21BrClN/c1-26(2)16-15-23(20-9-13-22(25)14-10-20)19-5-3-17(4-6-19)18-7-11-21(24)12-8-18/h3-15H,16H2,1-2H3/b23-15-
OISHCEIEGCYJDH-HAHDFKILSA-N
CSID:4978200, http://www.chemspider.com/Chemical-Structure.4978200.html (accessed 13:45, May 21, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.98 (Adapted Stein & Brown method) Melting Pt (deg C): 196.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-010 (Modified Grain method) Subcooled liquid VP: 5.52E-008 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): 0.03486 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -7.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0463 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6586 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6251 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3144 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9929 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): 7.36E-006 Pa (5.52E-008 mm Hg) Log Koa (Koawin est ): 13.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.408 Octanol/air (Koa) model: 16.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.7226 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.137E+006 Log Koc: 6.910 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 = 4.516 (BCF = 3.28e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.548E+005 hours (2.312E+004 days) Half-Life from Model Lake : 6.053E+006 hours (2.522E+005 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.000694 0.151 1000 Water 0.912 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 58.1 3.89e+004 0 Persistence Time: 1.03e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight