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13,26-Dimethyl-3,16-dioxo-2,15-dioxa-12,25-diazoniatricyclo[22.2.2.2~11,14~]triacontane
CC1C2CCC([NH2+]1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)[NH2+]C3C
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2
AMSCMASJCYVAIF-UHFFFAOYSA-P
CSID:4425319, http://www.chemspider.com/Chemical-Structure.4425319.html (accessed 07:32, Jun 5, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.87 (Adapted Stein & Brown method) Melting Pt (deg C): 279.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-013 (Modified Grain method) MP (exp database): 121 deg C Subcooled liquid VP: 5.2E-012 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): 0.01702 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.143E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -10.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1757 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4706 (weeks-months) Biowin4 (Primary Survey Model) : 3.7015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4726 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5483 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): 6.93E-010 Pa (5.2E-012 mm Hg) Log Koa (Koawin est ): 17.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33E+003 Octanol/air (Koa) model: 4.82E+004 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 = 258.0225 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.847 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 : 1.933E+006 Log Koc: 6.286 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 = 4.501 (BCF = 3.168e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+009 hours (7.625E+007 days) Half-Life from Model Lake : 1.996E+010 hours (8.318E+008 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00652 0.995 1000 Water 2.1 900 1000 Soil 36.9 1.8e+003 1000 Sediment 61 8.1e+003 0 Persistence Time: 3.45e+003 hr
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