Try beta.chemspider
- Double-bond stereo
2,11-Dioxa-5,8-dithia-13,16,19,22-tetraazabicyclo[10.10.1]tricosa-1(22),12-diene
N=1CCNCCNCC\N=C2/CC=1OCCSCCSCCO2
InChI=1S/C15H28N4O2S2/c1-2-17-4-6-19-15-13-14(18-5-3-16-1)20-7-9-22-11-12-23-10-8-21-15/h16-17H,1-13H2/b18-14+,19-15+
URILIRMAVFIGPN-JSAVKQRWSA-N
CSID:9243557, http://www.chemspider.com/Chemical-Structure.9243557.html (accessed 04:54, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.38 (Adapted Stein & Brown method) Melting Pt (deg C): 211.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-010 (Modified Grain method) Subcooled liquid VP: 3.02E-008 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): 65.19 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.270E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -16.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8836 Biowin2 (Non-Linear Model) : 0.5272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4513 (weeks-months) Biowin4 (Primary Survey Model) : 3.4141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0374 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3695 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): 4.03E-006 Pa (3.02E-008 mm Hg) Log Koa (Koawin est ): 19.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.745 Octanol/air (Koa) model: 3.85E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.8088 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.649 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4852 Log Koc: 3.686 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 = 1.026 (BCF = 10.61) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.102E+015 hours (1.709E+014 days) Half-Life from Model Lake : 4.475E+016 hours (1.865E+015 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.01e-010 0.955 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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