2-[2-(Diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole
c1ccc(cc1)C(c2ccccc2)OCCN3CCN4Cc5c(c6ccccc6[nH]5)CC4C3
InChI=1S/C29H31N3O/c1-3-9-22(10-4-1)29(23-11-5-2-6-12-23)33-18-17-31-15-16-32-21-28-26(19-24(32)20-31)25-13-7-8-14-27(25)30-28/h1-14,24,29-30H,15-21H2
JYRRLCNLAJMXFH-UHFFFAOYSA-N
CSID:152641, http://www.chemspider.com/Chemical-Structure.152641.html (accessed 17:26, Oct 4, 2023)
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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.65 (Adapted Stein & Brown method) Melting Pt (deg C): 251.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-013 (Modified Grain method) Subcooled liquid VP: 1.97E-010 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): 5.618 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.877E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -15.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0922 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6831 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5719 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5935 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8352 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): 2.63E-008 Pa (1.97E-010 mm Hg) Log Koa (Koawin est ): 19.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 1.12E+007 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 = 399.6782 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.268 Min 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 : 2.026E+007 Log Koc: 7.307 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 = 2.465 (BCF = 291.5) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 6.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+014 hours (7.364E+012 days) Half-Life from Model Lake : 1.928E+015 hours (8.033E+013 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 8.86e-008 0.642 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight