Try beta.chemspider
2,2'-(4,7,13,16-Tetramethyl-1,4,7,10,13,16-hexaazacyclooctadecane-1,10-diyl)bis(N-ethylethanamine)
CN1CCN(CCN(C)CCN(C)CCN(CCNCC)CCN(C)CC1)CCNCC
InChI=1S/C24H56N8/c1-7-25-9-11-31-21-17-27(3)13-15-29(5)19-23-32(12-10-26-8-2)24-20-30(6)16-14-28(4)18-22-31/h25-26H,7-24H2,1-6H3
TXYFLQTYZHESPG-UHFFFAOYSA-N
CSID:10488091, http://www.chemspider.com/Chemical-Structure.10488091.html (accessed 11:09, Jun 2, 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) = -1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.89 (Adapted Stein & Brown method) Melting Pt (deg C): 225.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-011 (Modified Grain method) Subcooled liquid VP: 5.69E-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): 3.416e+005 log Kow used: -1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-028 atm-m3/mole Group Method: 9.30E-031 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.178E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.63 (KowWin est) Log Kaw used: -25.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3938 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7099 (recalcitrant) Biowin4 (Primary Survey Model) : 1.5473 (recalcitrant) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5535 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -7.0201 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): 7.59E-007 Pa (5.69E-009 mm Hg) Log Koa (Koawin est ): 24.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95 Octanol/air (Koa) model: 4.46E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 715.7106 E-12 cm3/molecule-sec Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.760 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.259E+006 Log Koc: 6.100 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 = 0.500 (BCF = 3.162) log Kow used: -1.63 (estimated) Volatilization from Water: Henry LC: 9.3E-031 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.345E+027 hours (5.606E+025 days) Half-Life from Model Lake : 1.468E+028 hours (6.116E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.95e-021 0.359 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight