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- Double-bond stereo
(15Z)-2,4,10,12-Tetramethyl-15-[(2-methyl-2-propanyl)imino]-7,14-dioxa-2,4,10,12-tetraazadispiro[5.1.5.2]pentadecane-1,3,5,9,11,13-hexone
O=C3N(C(=O)N(C(=O)C13O\C(=N/C(C)(C)C)C2(O1)C(=O)N(C(=O)N(C2=O)C)C)C)C
InChI=1S/C17H21N5O8/c1-15(2,3)18-8-16(9(23)19(4)13(27)20(5)10(16)24)30-17(29-8)11(25)21(6)14(28)22(7)12(17)26/h1-7H3/b18-8-
QCZRKMLCWGJUKQ-LSCVHKIXSA-N
CSID:9376108, http://www.chemspider.com/Chemical-Structure.9376108.html (accessed 14:05, Jun 16, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.19 (Adapted Stein & Brown method) Melting Pt (deg C): 338.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-019 (Modified Grain method) Subcooled liquid VP: 2.26E-015 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): 1416 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1992.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.451E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -27.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3532 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6185 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3402 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9809 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): 3.01E-013 Pa (2.26E-015 mm Hg) Log Koa (Koawin est ): 27.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+006 Octanol/air (Koa) model: 1.58E+015 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 = 6.7322 E-12 cm3/molecule-sec Half-Life = 1.589 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.065 Hrs 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 : 23.45 Log Koc: 1.370 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: 0.22 (estimated) Volatilization from Water: Henry LC: 6.28E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.918E+026 hours (7.993E+024 days) Half-Life from Model Lake : 2.093E+027 hours (8.72E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.4e-014 38.1 1000 Water 52.7 4.32e+003 1000 Soil 47.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
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