Try beta.chemspider
1-(2,5-Dimethylphenyl)-4-{(4-methylphenyl)[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}piperazine
Cc1ccc(cc1)C(c2nnnn2C(C)(C)C)N3CCN(CC3)c4cc(ccc4C)C
InChI=1S/C25H34N6/c1-18-8-11-21(12-9-18)23(24-26-27-28-31(24)25(4,5)6)30-15-13-29(14-16-30)22-17-19(2)7-10-20(22)3/h7-12,17,23H,13-16H2,1-6H3
YDUSAPIFDYWZKS-UHFFFAOYSA-N
CSID:2460002, http://www.chemspider.com/Chemical-Structure.2460002.html (accessed 13:26, May 25, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.11 (Adapted Stein & Brown method) Melting Pt (deg C): 221.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 1.11 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.791E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1178 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3279 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3088 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3829 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1169 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): 1.27E-006 Pa (9.53E-009 mm Hg) Log Koa (Koawin est ): 15.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36 Octanol/air (Koa) model: 574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.6880 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.501 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.15E+007 Log Koc: 7.061 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 = 3.207 (BCF = 1611) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.739E+008 hours (4.058E+007 days) Half-Life from Model Lake : 1.062E+010 hours (4.427E+008 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.000228 0.783 1000 Water 2.83 4.32e+003 1000 Soil 81.1 8.64e+003 1000 Sediment 16 3.89e+004 0 Persistence Time: 9.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight