Try beta.chemspider
1-(Diphenylmethyl)-4-[3-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-2-propyn-1-yl]piperazine
CC1(CCCC(O1)(C)C#CCN2CCN(CC2)C(c3ccccc3)c4ccccc4)C
InChI=1S/C28H36N2O/c1-27(2)16-10-17-28(3,31-27)18-11-19-29-20-22-30(23-21-29)26(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,26H,10,16-17,19-23H2,1-3H3
AUSVTMCFJKIUCU-UHFFFAOYSA-N
CSID:17485605, http://www.chemspider.com/Chemical-Structure.17485605.html (accessed 08:10, Jun 1, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.67 (Adapted Stein & Brown method) Melting Pt (deg C): 211.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-010 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 0.4306 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Ethers Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.176E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -11.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3204 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3800 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3638 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2991 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7770 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): 4.19E-006 Pa (3.14E-008 mm Hg) Log Koa (Koawin est ): 17.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.717 Octanol/air (Koa) model: 6.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.5990 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.62E+006 Log Koc: 6.559 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 = 3.589 (BCF = 3880) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 3.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.329E+010 hours (1.387E+009 days) Half-Life from Model Lake : 3.631E+011 hours (1.513E+010 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 1.73e-006 1.03 1000 Water 1.84 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 29 3.89e+004 0 Persistence Time: 1.14e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight