Try beta.chemspider
1-{3-[4-(Diphenylmethyl)-1-piperazinyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCn4c5ccccc5[nH]c4=O
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
BAINIUMDFURPJM-UHFFFAOYSA-N
CSID:4454, http://www.chemspider.com/Chemical-Structure.4454.html (accessed 16:13, Apr 23, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.28 (Adapted Stein & Brown method) Melting Pt (deg C): 257.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-012 (Modified Grain method) MP (exp database): 153.6 deg C Subcooled liquid VP: 9.79E-011 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): 0.6018 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.449E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -15.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3901 Biowin2 (Non-Linear Model) : 0.0199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7909 (months ) Biowin4 (Primary Survey Model) : 2.6661 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3941 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5823 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): 1.31E-008 Pa (9.79E-011 mm Hg) Log Koa (Koawin est ): 19.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 230 Octanol/air (Koa) model: 4.95E+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 = 241.1524 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.832E+006 Log Koc: 6.452 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 = 2.493 (BCF = 311) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.072E+013 hours (2.946E+012 days) Half-Life from Model Lake : 7.714E+014 hours (3.214E+013 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 7.53e-008 1.06 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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