Try beta.chemspider
1-Benzyl-3,4-diphenyl-2,5-dihydro-1H-pyrrole
c1ccc(cc1)CN2CC(=C(C2)c3ccccc3)c4ccccc4
InChI=1S/C23H21N/c1-4-10-19(11-5-1)16-24-17-22(20-12-6-2-7-13-20)23(18-24)21-14-8-3-9-15-21/h1-15H,16-18H2
YJPHGKFKPFKPIX-UHFFFAOYSA-N
CSID:3077060, http://www.chemspider.com/Chemical-Structure.3077060.html (accessed 03:08, Jul 6, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.38 (Adapted Stein & Brown method) Melting Pt (deg C): 165.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.926 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.022E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -6.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7783 Biowin2 (Non-Linear Model) : 0.8533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3222 (weeks-months) Biowin4 (Primary Survey Model) : 3.1251 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1922 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2630 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 12.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 1.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.3159 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.782E+006 Log Koc: 6.578 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 = 3.865 (BCF = 7336) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 4.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.558E+005 hours (1.066E+004 days) Half-Life from Model Lake : 2.79E+006 hours (1.163E+005 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.000505 0.0253 1000 Water 4.42 900 1000 Soil 36.8 1.8e+003 1000 Sediment 58.8 8.1e+003 0 Persistence Time: 2.38e+003 hr
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