4,9-dioxadodecane-1,12-diamine C10H24N2O2 structure – Flashcards
Flashcard maker : Kenneth Miller
Contents
| Molecular Formula | C10H24N2O2 |
| Average mass | 204.310 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 294.9±0.0 °C at 760 mmHg |
| Flash Point | 138.6±17.4 °C |
| Molar Refractivity | 58.9±0.3 cm3 |
| Polarizability | 23.4±0.5 10-24cm3 |
| Surface Tension | 37.1±3.0 dyne/cm |
| Molar Volume | 213.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 294.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.5±3.0 kJ/mol |
| Flash Point: | 138.6±17.4 °C |
| Index of Refraction: | 1.464 |
| Molar Refractivity: | 58.9±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 11 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.26 |
| ACD/LogD (pH 5.5): | -4.32 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.21 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 71 Å2 |
| Polarizability: | 23.4±0.5 10-24cm3 |
| Surface Tension: | 37.1±3.0 dyne/cm |
| Molar Volume: | 213.7±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.36 (Adapted Stein & Brown method) Melting Pt (deg C): 87.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000539 (Modified Grain method) Subcooled liquid VP: 0.00213 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): 6.311e+005 log Kow used: -0.20 (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 : 7.76E-013 atm-m3/mole Group Method: 3.22E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.296E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -10.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2632 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7792 (weeks ) Biowin4 (Primary Survey Model) : 3.6200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6680 Biowin6 (MITI Non-Linear Model): 0.5347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9361 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.284 Pa (0.00213 mm Hg) Log Koa (Koawin est ): 10.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-005 Octanol/air (Koa) model: 0.00489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000381 Mackay model : 0.000844 Octanol/air (Koa) model: 0.281 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.4827 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.33 Log Koc: 1.523 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: -0.20 (estimated) Volatilization from Water: Henry LC: 3.22E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.599E+011 hours (1.083E+010 days) Half-Life from Model Lake : 2.835E+012 hours (1.181E+011 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 7.56e-008 2.39 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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