Try beta.chemspider
N,N'-[(2,2,5,5-Tetramethyl-2,2a,3,5,5a,6-hexahydro-6b,6c-diazadicyclopenta[cd,gh]pentalene-1,4-diyl)bis(methylene)]bis(N-ethylethanamine)
C\13=C(\C(C4N/1N2/C(=C(\C(C2C3)(C)C)CN(CC)CC)C4)(C)C)CN(CC)CC
InChI=1S/C24H42N4/c1-9-25(10-2)15-17-19-13-22-24(7,8)18(16-26(11-3)12-4)20-14-21(23(17,5)6)27(19)28(20)22/h21-22H,9-16H2,1-8H3
KWVMHRYDMMCCNU-UHFFFAOYSA-N
CSID:9478716, http://www.chemspider.com/Chemical-Structure.9478716.html (accessed 06:29, Jun 13, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.23 (Adapted Stein & Brown method) Melting Pt (deg C): 177.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-006 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): 3.445 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3712.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.708E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -10.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2149 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4109 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4070 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1084 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6238 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 14.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 353.2866 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.798 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.56E+006 Log Koc: 6.408 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 = 2.942 (BCF = 875.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.465E+008 hours (3.527E+007 days) Half-Life from Model Lake : 9.234E+009 hours (3.848E+008 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 3.19e-006 0.523 1000 Water 3.31 4.32e+003 1000 Soil 88 8.64e+003 1000 Sediment 8.69 3.89e+004 0 Persistence Time: 8.9e+003 hr
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