Try beta.chemspider
- Double-bond stereo
(7Z,8E,9E)-N,N',N''-Trihydroxy-1,4-dioxaspiro[4.5]decane-7,8,9-triimine
C1COC2(O1)C/C(=N\O)/C(=NO)/C(=N\O)/C2
InChI=1S/C8H11N3O5/c12-9-5-3-8(15-1-2-16-8)4-6(10-13)7(5)11-14/h12-14H,1-4H2/b9-5-,10-6+,11-7-
RDCIKEVIDOSXDO-WJSDUCMSSA-N
CSID:20154994, http://www.chemspider.com/Chemical-Structure.20154994.html (accessed 23:57, Jul 6, 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) = -4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.36 (Adapted Stein & Brown method) Melting Pt (deg C): 160.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-010 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 1e+006 log Kow used: -4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 829.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.312E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.16 (KowWin est) Log Kaw used: -15.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2402 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4632 (weeks-months) Biowin4 (Primary Survey Model) : 3.3441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1798 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4927 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): 4.72E-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 11.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 0.0472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.791 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0117 E-12 cm3/molecule-sec Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 163 Log Koc: 2.212 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: -4.16 (estimated) Volatilization from Water: Henry LC: 8.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007E+014 hours (4.197E+012 days) Half-Life from Model Lake : 1.099E+015 hours (4.578E+013 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 3.53e-008 15.1 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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