Try beta.chemspider
1,12-Di(3,4-dihydro-2(1H)-isoquinolinyl)-2,11-dodecanedione
c1ccc2c(c1)CCN(C2)CC(=O)CCCCCCCCC(=O)CN3CCc4ccccc4C3
InChI=1S/C30H40N2O2/c33-29(23-31-19-17-25-11-7-9-13-27(25)21-31)15-5-3-1-2-4-6-16-30(34)24-32-20-18-26-12-8-10-14-28(26)22-32/h7-14H,1-6,15-24H2
GENKUTZBFPIFMG-UHFFFAOYSA-N
CSID:192067, http://www.chemspider.com/Chemical-Structure.192067.html (accessed 22:22, Jul 4, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.77 (Adapted Stein & Brown method) Melting Pt (deg C): 242.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-012 (Modified Grain method) Subcooled liquid VP: 6.06E-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): 0.1164 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.380E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -11.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2407 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4769 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4256 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2160 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0992 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): 8.08E-008 Pa (6.06E-010 mm Hg) Log Koa (Koawin est ): 17.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.1 Octanol/air (Koa) model: 1.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.2093 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.763E+006 Log Koc: 6.246 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 = 2.851 (BCF = 710.1) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 3.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.433E+010 hours (1.431E+009 days) Half-Life from Model Lake : 3.746E+011 hours (1.561E+010 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 9.23e-005 1.2 1000 Water 1.31 4.32e+003 1000 Soil 62 8.64e+003 1000 Sediment 36.7 3.89e+004 0 Persistence Time: 1.26e+004 hr
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